{"id":1773,"date":"2019-05-22T02:47:44","date_gmt":"2019-05-22T02:47:44","guid":{"rendered":"http:\/\/www.meetyoucarbide.com\/single-post-the-first-lesson-that-needs-to-be-mastered-in-first-principles-calculations-an-overview-of-the-basic-theory-and-development-of-dft\/"},"modified":"2020-05-04T13:12:06","modified_gmt":"2020-05-04T13:12:06","slug":"the-first-lesson-that-needs-to-be-mastered-in-first-principles-calculations-an-overview-of-the-basic-theory-and-development-of-dft","status":"publish","type":"post","link":"https:\/\/www.meetyoucarbide.com\/ar\/%d8%a7%d9%84%d8%af%d8%b1%d8%b3-%d8%a7%d9%84%d8%a3%d9%88%d9%84-%d8%a7%d9%84%d8%b0%d9%8a-%d9%8a%d8%ad%d8%aa%d8%a7%d8%ac-%d8%a5%d9%84%d9%89-%d8%a5%d8%aa%d9%82%d8%a7%d9%86%d9%87-%d9%81%d9%8a-%d8%ad%d8%b3\/","title":{"rendered":"\u0627\u0644\u062f\u0631\u0633 \u0627\u0644\u0623\u0648\u0644 \u0627\u0644\u0630\u064a \u064a\u062c\u0628 \u0625\u062a\u0642\u0627\u0646\u0647 \u0641\u064a \u062d\u0633\u0627\u0628\u0627\u062a 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src=\"https:\/\/www.meetyoucarbide.com\/wp-content\/uploads\/2019\/05\/f875f9_f6e7527d822c496d88375e3fcf4cc57cmv2-1.png\" alt=\"\" title=\"\"><\/p>\n<div>\u064a\u0645\u0643\u0646 \u062a\u0642\u0633\u064a\u0645 \u062a\u0637\u0648\u064a\u0631 \u0646\u0638\u0631\u064a\u0629 \u0627\u0644\u0643\u062b\u0627\u0641\u0629 \u0627\u0644\u0648\u0638\u064a\u0641\u064a\u0629 \u062a\u0642\u0631\u064a\u0628\u064b\u0627 \u0625\u0644\u0649 \u062b\u0644\u0627\u062b \u0645\u0631\u0627\u062d\u0644. \u0643\u0627\u0646\u062a \u0627\u0644\u0645\u0631\u062d\u0644\u0629 \u0627\u0644\u0623\u0648\u0644\u0649 \u0641\u064a \u0639\u0627\u0645 1927. \u0627\u0642\u062a\u0631\u062d \u062a\u0648\u0645\u0627\u0633 \u0648\u0641\u064a\u0631\u0645\u064a \u0646\u0645\u0648\u0630\u062c \u062a\u0648\u0645\u0627\u0633 \u0641\u064a\u0631\u0645\u064a \u0628\u0646\u0627\u0621\u064b \u0639\u0644\u0649 \u0641\u0631\u0636\u064a\u0629 \u0627\u0644\u063a\u0627\u0632 \u0627\u0644\u0625\u0644\u0643\u062a\u0631\u0648\u0646\u064a 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title=\"\"><\/p>\n<div>\u0627\u0644\u0634\u0643\u0644 2 \u0627\u0644\u0634\u0643\u0644 2 \u0631\u0633\u0645 \u062a\u062e\u0637\u064a\u0637\u064a \u0644\u0639\u0645\u0644\u064a\u0629 \u062a\u0643\u0631\u0627\u0631\u064a\u0629 \u0645\u062a\u0633\u0642\u0629 \u0630\u0627\u062a\u064a\u064b\u0627 \u062a\u0633\u062a\u0646\u062f \u0625\u0644\u0649 DFT<\/div>\n<div>\u0644\u0639\u0628\u062a \u0646\u0638\u0631\u064a\u0629 Hohenberg-Kohn \u0648\u0645\u0639\u0627\u062f\u0644\u0629 Kohn-Sham \u062f\u0648\u0631\u064b\u0627 \u0631\u0626\u064a\u0633\u064a\u064b\u0627 \u0641\u064a \u062a\u0634\u0643\u064a\u0644 \u0648\u062a\u062d\u0633\u064a\u0646 \u0637\u0631\u064a\u0642\u0629 DFT \u060c \u0648\u062a\u0645 \u0627\u0644\u062a\u0631\u062d\u064a\u0628 \u0628\u0647\u0627 \u0628\u0627\u0639\u062a\u0628\u0627\u0631\u0647\u0627 \u062d\u062c\u0631 \u0627\u0644\u0632\u0627\u0648\u064a\u0629 \u0641\u064a DFT.<\/div>\n<div>(1) \u0646\u0638\u0631\u064a\u0629 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\u0627\u0644\u0637\u0627\u0642\u0629 \u0627\u0644\u062d\u0631\u0643\u064a\u0629 \u0644\u0627\u0633\u062a\u062e\u062f\u0627\u0645 \u0648\u0638\u0627\u0626\u0641 \u0627\u0644\u0637\u0627\u0642\u0629 \u0627\u0644\u062d\u0631\u0643\u064a\u0629 \u0644\u0644\u062c\u0633\u064a\u0645\u0627\u062a \u062f\u0648\u0646 \u062a\u0641\u0627\u0639\u0644 \u0644\u062a\u0642\u0631\u064a\u0628 \u0627\u0644\u0627\u0633\u062a\u0628\u062f\u0627\u0644 \u060c \u0648\u062a\u0645 \u062a\u0636\u0645\u064a\u0646 \u0627\u0644\u0627\u062e\u062a\u0644\u0627\u0641\u0627\u062a \u0628\u064a\u0646 \u0627\u0644\u0627\u062b\u0646\u064a\u0646 \u0641\u064a \u0627\u0644\u0645\u062c\u0647\u0648\u0644 \u0644\u0644\u0648\u0638\u0627\u0626\u0641 \u0627\u0644\u0645\u0631\u062a\u0628\u0637\u0629 \u0628\u0627\u0644\u062a\u0628\u0627\u062f\u0644 [4]. \u062a\u0628\u0627\u064a\u0646 \u03a6i (r) \u060c \u0648\u064a\u062a\u0645 \u0627\u0633\u062a\u0628\u062f\u0627\u0644 \u0645\u064f\u0636\u0627\u0639\u0650\u0641 \u0644\u0627\u063a\u0631\u0627\u0646\u062c \u0628\u0640 Ei. \u0645\u0639\u0627\u062f\u0644\u0629 \u0627\u0644\u0625\u0644\u0643\u062a\u0631\u0648\u0646 \u0627\u0644\u0645\u0641\u0631\u062f \u0647\u064a:<\/div>\n<p><img decoding=\"async\" src=\"https:\/\/www.meetyoucarbide.com\/wp-content\/uploads\/2019\/05\/f875f9_8f9d134f20024718a8ac12d77b3c5701mv2-1.png\" alt=\"\" title=\"\"><img decoding=\"async\" src=\"https:\/\/www.meetyoucarbide.com\/wp-content\/uploads\/2019\/05\/f875f9_953bfcfba5d240b087e27d6b2aedd2d6mv2-1.png\" alt=\"\" title=\"\"><\/p>\n<div>\u0645\u0627 \u0648\u0631\u062f \u0623\u0639\u0644\u0627\u0647 \u0647\u0648 \u0645\u0639\u0627\u062f\u0644\u0629 \u0643\u0648\u0647\u0646 \u0634\u0627\u0645.<\/div>\n<div>\u062a\u0639\u0637\u064a \u0645\u0639\u0627\u062f\u0644\u0629 Kohn-Sham \u062a\u0639\u0628\u064a\u0631\u064b\u0627 \u0648\u0627\u0636\u062d\u064b\u0627 \u0639\u0646 \u0643\u0644 \u0634\u064a\u0621 \u062e\u0627\u0631\u062c \u0627\u0644\u0648\u0638\u064a\u0641\u0629 \u0627\u0644\u0645\u0631\u062a\u0628\u0637\u0629 \u0628\u0627\u0644\u062a\u0628\u0627\u062f\u0644 \u060c \u0643\u0645\u0627 \u062a\u0635\u0646\u0641 \u0627\u0644\u062a\u0623\u062b\u064a\u0631\u0627\u062a \u0627\u0644\u0645\u0639\u0642\u062f\u0629 \u0641\u064a \u0647\u0630\u0627 \u0627\u0644\u0645\u0635\u0637\u0644\u062d. \u0641\u064a \u0647\u0630\u0647 \u0627\u0644\u0645\u0631\u062d\u0644\u0629 \u060c \u064a\u062a\u0645 \u062a\u0628\u0633\u064a\u0637 \u0627\u0644\u0635\u0639\u0648\u0628\u0629 \u0627\u0644\u062d\u0633\u0627\u0628\u064a\u0629 \u0625\u0644\u0649 \u062d\u062f \u0643\u0628\u064a\u0631 \u060c \u0648\u064a\u0628\u062f\u0623 \u0643\u0644 \u0627\u0644\u0639\u0645\u0644 \u062d\u0648\u0644 \u0643\u064a\u0641\u064a\u0629 \u0648\u0635\u0641 \u0627\u0644\u062a\u0648\u0633\u0639 \u0627\u0644\u0648\u0638\u064a\u0641\u064a \u0627\u0644\u0645\u0631\u062a\u0628\u0637 \u0628\u0627\u0644\u062a\u0628\u0627\u062f\u0644. \u0641\u064a \u0627\u0644\u0648\u0642\u062a \u0646\u0641\u0633\u0647 \u060c \u064a\u062d\u062f\u062f \u0627\u0644\u0634\u0643\u0644 \u0627\u0644\u062a\u0642\u0631\u064a\u0628\u064a \u0644\u0644\u0625\u0645\u0643\u0627\u0646\u0627\u062a \u0627\u0644\u0645\u0631\u062a\u0628\u0637\u0629 \u0628\u0627\u0644\u062a\u0628\u0627\u062f\u0644 \u0628\u0634\u0643\u0644 \u0645\u0628\u0627\u0634\u0631 \u062f\u0642\u0629 \u0646\u0638\u0631\u064a\u0629 \u0627\u0644\u0643\u062b\u0627\u0641\u0629 \u0627\u0644\u0648\u0638\u064a\u0641\u064a\u0629.<\/div>\n<div>\u062a\u0645 \u0627\u0642\u062a\u0631\u0627\u062d \u0637\u0631\u064a\u0642\u0629 \u062a\u0642\u0631\u064a\u0628 \u0627\u0644\u0643\u062b\u0627\u0641\u0629 \u0627\u0644\u0645\u062d\u0644\u064a\u0629 (LDA) \u0623\u064a\u0636\u064b\u0627 \u0628\u0648\u0627\u0633\u0637\u0629 Kohn and Shen Lujiu \u0641\u064a \u0639\u0627\u0645 1965. \u0648\u0627\u0644\u063a\u0631\u0636 \u0645\u0646 \u0630\u0644\u0643 \u0647\u0648 \u062a\u0642\u0631\u064a\u0628 \u0627\u0631\u062a\u0628\u0627\u0637\u0627\u062a \u0627\u0644\u062a\u0628\u0627\u062f\u0644 \u063a\u064a\u0631 \u0627\u0644\u0645\u0639\u0631\u0648\u0641\u0629 \u060c \u0628\u062d\u064a\u062b \u064a\u0645\u0643\u0646 \u0627\u0633\u062a\u062e\u062f\u0627\u0645 \u0637\u0631\u064a\u0642\u0629 DFT \u0644\u0644\u062d\u0633\u0627\u0628 \u0627\u0644\u0641\u0639\u0644\u064a. \u064a\u0633\u062a\u062e\u062f\u0645 LDA \u062f\u0627\u0644\u0629 \u0627\u0644\u0643\u062b\u0627\u0641\u0629 \u0644\u063a\u0627\u0632 \u0627\u0644\u0625\u0644\u0643\u062a\u0631\u0648\u0646 \u0627\u0644\u0645\u0646\u062a\u0638\u0645 \u0644\u062d\u0633\u0627\u0628 \u0639\u0644\u0627\u0642\u0629 \u0627\u0644\u062a\u0628\u0627\u062f\u0644 \u0644\u063a\u0627\u0632 \u0627\u0644\u0625\u0644\u0643\u062a\u0631\u0648\u0646 \u063a\u064a\u0631 \u0627\u0644\u0645\u0646\u062a\u0638\u0645. \u0628\u0627\u0641\u062a\u0631\u0627\u0636 \u0623\u0646 \u0643\u062b\u0627\u0641\u0629 \u0627\u0644\u0625\u0644\u0643\u062a\u0631\u0648\u0646 \u0641\u064a \u0627\u0644\u0646\u0638\u0627\u0645 \u062a\u062a\u063a\u064a\u0631 \u0642\u0644\u064a\u0644\u0627\u064b \u062c\u062f\u064b\u0627 \u0645\u0639 \u0627\u0644\u0641\u0636\u0627\u0621 \u060c \u064a\u0645\u0643\u0646 \u0627\u0644\u062a\u0639\u0628\u064a\u0631 \u0639\u0646 \u0639\u0644\u0627\u0642\u0629 \u0627\u0644\u062a\u0628\u0627\u062f\u0644 \u0644\u063a\u0627\u0632 \u0627\u0644\u0625\u0644\u0643\u062a\u0631\u0648\u0646 \u063a\u064a\u0631 \u0627\u0644\u0645\u0646\u062a\u0638\u0645 \u0639\u0644\u0649 \u0627\u0644\u0646\u062d\u0648 \u0627\u0644\u062a\u0627\u0644\u064a:<\/div>\n<p><img decoding=\"async\" src=\"https:\/\/www.meetyoucarbide.com\/wp-content\/uploads\/2019\/05\/f875f9_592e9be61cd740a986cef94b39c067camv2-1.png\" alt=\"\" title=\"\"><\/p>\n<div>\u064a\u0645\u0643\u0646 \u0627\u0644\u062a\u0639\u0628\u064a\u0631 \u0639\u0646 \u0625\u0645\u0643\u0627\u0646\u064a\u0629 \u0627\u0631\u062a\u0628\u0627\u0637 \u0627\u0644\u062a\u0628\u0627\u062f\u0644 \u0627\u0644\u0645\u0642\u0627\u0628\u0644 \u0639\u0644\u0649 \u0627\u0644\u0646\u062d\u0648 \u0627\u0644\u062a\u0627\u0644\u064a:<\/div>\n<p><img decoding=\"async\" src=\"https:\/\/www.meetyoucarbide.com\/wp-content\/uploads\/2019\/05\/f875f9_122dc797b7a1465688f09d1a0fa794a2mv2-1.png\" alt=\"\" title=\"\"><\/p>\n<div>\u0639\u0644\u0649 \u0633\u0628\u064a\u0644 \u0627\u0644\u0645\u062b\u0627\u0644 \u060c \u0623\u0633\u062f \u0645\u062d\u0645\u0648\u062f \u0648\u0622\u062e\u0631\u0648\u0646. \u0627\u0633\u062a\u062e\u062f\u0645 VASP \u0644\u0645\u0642\u0627\u0631\u0646\u0629 \u0627\u0644\u0645\u0639\u0644\u0645\u0627\u062a \u0627\u0644\u0647\u064a\u0643\u0644\u064a\u0629 \u0644\u0644\u062a\u0648\u0627\u0632\u0646 \u0644\u062d\u0633\u0627\u0628\u0627\u062a LDA-PBE \u0648 GGA-PAW \u060c \u0648\u062f\u0631\u0633 \u062a\u0623\u062b\u064a\u0631\u0627\u062a Ga doping \u0639\u0644\u0649 \u0627\u0644\u062a\u0647\u062c\u064a\u0646 \u0627\u0644\u0645\u062f\u0627\u0631\u064a \u0627\u0644\u0625\u0644\u0643\u062a\u0631\u0648\u0646\u064a \u060c \u0648\u0643\u0630\u0644\u0643 \u0627\u0644\u062e\u0635\u0627\u0626\u0635 \u0627\u0644\u0628\u0635\u0631\u064a\u0629 \u0648\u0627\u0644\u0647\u0646\u062f\u0633\u0629 \u0627\u0644\u0628\u0644\u0648\u0631\u064a\u0629 \u060c \u0645\u0646 \u0627\u0644\u0634\u0643\u0644 3 (\u062c). \u064a\u0645\u0643\u0646 \u0645\u0644\u0627\u062d\u0638\u0629 \u0623\u0646 \u0645\u062f\u0627\u0631\u064a Ga-2s \u0648 Ga-2p \u064a\u0633\u0627\u0647\u0645\u0627\u0646 \u0628\u0634\u0643\u0644 \u0643\u0628\u064a\u0631 \u0641\u064a \u0627\u0644\u062a\u0648\u0635\u064a\u0644 \u060c \u0643\u0645\u0627 \u0623\u0646 VB \u0627\u0644\u0633\u0641\u0644\u064a \u064a\u0633\u0627\u0647\u0645 \u0623\u064a\u0636\u064b\u0627 \u0628\u0640 Ga-2p \u060c \u0648\u064a\u0634\u064a\u0631 \u0646\u0637\u0627\u0642 \u0627\u0644\u0634\u0648\u0627\u0626\u0628 \u0641\u064a \u0627\u0644\u062c\u0632\u0621 \u0627\u0644\u0633\u0641\u0644\u064a \u0645\u0646 CB \u0625\u0644\u0649 \u062d\u0627\u062c\u0632 \u0637\u0627\u0642\u0629 \u0625\u0636\u0627\u0641\u064a \u060c \u0627\u0644\u0625\u0644\u0643\u062a\u0631\u0648\u0646 \u0628\u064a\u0646 VB \u0648 CB. \u064a\u062c\u0628 \u0623\u0646 \u064a\u0639\u0628\u0631 \u0627\u0644\u0627\u0646\u062a\u0642\u0627\u0644 \u062d\u0627\u062c\u0632 \u0627\u0644\u0637\u0627\u0642\u0629 [5].<\/div>\n<div>\u0627\u0644\u0634\u0643\u0644 3 \u0646\u062a\u0627\u0626\u062c \u0627\u0644\u062d\u0633\u0627\u0628<\/div>\n<p><img decoding=\"async\" src=\"https:\/\/www.meetyoucarbide.com\/wp-content\/uploads\/2019\/05\/f875f9_8a464db82e014d91b719f08a35d4c54bmv2-1.png\" alt=\"\" title=\"\"><\/p>\n<div>(\u0623) 3x3x3 Ga-doped ZnO supercell \u0627\u0644\u0645\u062d\u0633\u0646 \u060c (\u0628) \u0647\u064a\u0643\u0644 \u0627\u0644\u0646\u0637\u0627\u0642 \u060c (\u062c) \u0627\u0644\u0643\u062b\u0627\u0641\u0629 DOS<\/div>\n<div>\u0645\u0646 \u0623\u062c\u0644 \u062d\u0633\u0627\u0628 \u0646\u0638\u0627\u0645 \u0627\u0644\u0645\u0648\u0627\u062f \u0627\u0644\u0641\u0639\u0644\u064a \u0628\u0634\u0643\u0644 \u0623\u0643\u062b\u0631 \u062f\u0642\u0629 \u060c \u0641\u064a \u0639\u0627\u0645 1986 \u060c \u0642\u0627\u0645 Becke \u0648 Perdew \u0648 Wang et al. \u0645\u0642\u062a\u0631\u062d \u062a\u0642\u0631\u064a\u0628 \u0627\u0644\u062a\u062f\u0631\u062c \u0627\u0644\u0645\u0639\u0645\u0645 (GGA) \u060c \u0648\u0647\u0648 \u0623\u0643\u062b\u0631 \u0637\u0631\u0642 \u0627\u0644\u0645\u0639\u0627\u0644\u062c\u0629 \u0627\u0633\u062a\u062e\u062f\u0627\u0645\u064b\u0627 \u0641\u064a \u0627\u0644\u062d\u0633\u0627\u0628 \u0627\u0644\u0648\u0638\u064a\u0641\u064a \u0644\u0644\u0643\u062b\u0627\u0641\u0629.<\/div>\n<div>\u062a\u062a\u0645\u062b\u0644 \u0637\u0631\u064a\u0642\u0629 \u0645\u0639\u0627\u0644\u062c\u0629 GGA \u0641\u064a \u0625\u0639\u0627\u062f\u0629 \u0643\u062a\u0627\u0628\u0629 \u0627\u0644\u062a\u0645\u062b\u064a\u0644 \u0627\u0644\u0623\u0635\u0644\u064a \u0641\u064a \u0634\u0643\u0644 \u0648\u0638\u064a\u0641\u064a \u064a\u062d\u062a\u0648\u064a \u0639\u0644\u0649 \u0643\u062b\u0627\u0641\u0629 \u0627\u0644\u0625\u0644\u0643\u062a\u0631\u0648\u0646 \u0648\u0648\u0638\u0627\u0626\u0641 \u0627\u0644\u062a\u062f\u0631\u062c \u060c \u0628\u0627\u0644\u0625\u0636\u0627\u0641\u0629 \u0625\u0644\u0649 \u0648\u0635\u0641 \u0627\u0644\u062f\u0648\u0631\u0627\u0646 \u060c \u0648\u0627\u0644\u0648\u0638\u064a\u0641\u0629 \u0627\u0644\u0646\u0627\u062a\u062c\u0629 \u0627\u0644\u0645\u0631\u062a\u0628\u0637\u0629 \u0628\u0627\u0644\u062a\u0628\u0627\u062f\u0644 \u0647\u064a \u0643\u0645\u0627 \u064a\u0644\u064a:<\/div>\n<p><img decoding=\"async\" src=\"https:\/\/www.meetyoucarbide.com\/wp-content\/uploads\/2019\/05\/f875f9_03fd19a8953941a189b0fc2b6f15d9b6mv2-1.png\" alt=\"\" title=\"\"><\/p>\n<div>In GGA, the exchange correlation potential can also be disassembled into exchange energy and correlation energy. So how do you construct a reasonable expression for these two parts? Beckc et al. believe that the concrete functional form can be constructed arbitrarily in principle, and does not need to consider the actual physical meaning, such as GGA-PW91; while Perdew et al. advocates returning to pure quantum mechanical calculation theory as much as possible, all physical quantities are only calculated. Starting from basic constants such as electronic static mass, Planck&#8217;s constant, and speed of light, functional expressions should not contain excessive empirical parameters, such as GGA-PBE (Perdew-Burke-Enzerhoff), which is often used in fields such as condensed matter physics.<\/div>\n<div>\u0641\u064a \u0627\u0644\u0622\u0648\u0646\u0629 \u0627\u0644\u0623\u062e\u064a\u0631\u0629 \u060c Parmod Kumar and L. Romaka et al. \u0623\u062c\u0631\u0649 \u0628\u062d\u062b\u064b\u0627 \u0630\u0627 \u0635\u0644\u0629 \u0628\u0627\u0633\u062a\u062e\u062f\u0627\u0645 FP-LAPW (\u0645\u0648\u062c\u0629 \u0645\u0633\u062a\u0648\u064a\u0629 \u0645\u062d\u0633\u0651\u0646\u0629 \u062e\u0637\u064a\u064b\u0627 \u0643\u0627\u0645\u0644\u0629 \u0645\u062d\u062a\u0645\u0644\u0629) \u0641\u064a WIEN2k \u0648 Elk v2.3.22 \u060c \u0639\u0644\u0649 \u0627\u0644\u062a\u0648\u0627\u0644\u064a \u060c \u062d\u064a\u062b \u062a\u0643\u0648\u0646 \u0625\u0645\u0643\u0627\u0646\u064a\u0629 \u0627\u0644\u0627\u0631\u062a\u0628\u0627\u0637 \u0627\u0644\u062a\u0628\u0627\u062f\u0644\u064a \u0641\u064a \u0634\u0643\u0644 GGA-PBE \u060c \u0627\u0644\u0634\u0643\u0644 4 \u060c 5 \u0627\u0644\u0646\u062a\u0627\u0626\u062c \u0627\u0644\u0645\u062d\u0633\u0648\u0628\u0629 \u0644\u0644\u0645\u0642\u0627\u0628\u0644 \u0643\u062b\u0627\u0641\u0629 \u0627\u0644\u062d\u0627\u0644\u0627\u062a \u0648\u062a\u0648\u0632\u064a\u0639 \u0643\u062b\u0627\u0641\u0629 \u0627\u0644\u0634\u062d\u0646\u0629 [6\u060c7].<\/div>\n<div>\u0627\u0644\u0634\u0643\u0644 4 \u0627\u0644\u0643\u062b\u0627\u0641\u0629 \u0627\u0644\u0625\u062c\u0645\u0627\u0644\u064a\u0629 \u0644\u0644\u062d\u0627\u0644\u0627\u062a \u0648\u0627\u0644\u0643\u062b\u0627\u0641\u0629 \u0627\u0644\u0645\u062d\u0644\u064a\u0629 \u0644\u062d\u0627\u0644\u0627\u062a \u0627\u0644\u062e\u0644\u0627\u064a\u0627 \u0627\u0644\u0641\u0627\u0626\u0642\u0629 ZnO \u0627\u0644\u0645\u0633\u062a\u0642\u0637\u0628\u0629 \u0628\u0627\u0644\u062f\u0648\u0631\u0627\u0646 \u0628\u062f\u0648\u0646 \u062d\u0642\u0646 N \u0648\u0632\u0631\u0639<\/div>\n<p><img decoding=\"async\" src=\"https:\/\/www.meetyoucarbide.com\/wp-content\/uploads\/2019\/05\/f875f9_b85bba0fcfc14e7495bd0931a69e3663mv2-1.png\" alt=\"\" title=\"\"><\/p>\n<div>\u0627\u0644\u062a\u064a\u0646. 5 \u062a\u0648\u0632\u064a\u0639 \u0648\u0638\u064a\u0641\u0629 \u062a\u0648\u0637\u064a\u0646 \u0627\u0644\u0625\u0644\u0643\u062a\u0631\u0648\u0646 (Y) \u0648\u0643\u062b\u0627\u0641\u0629 \u0627\u0644\u0634\u062d\u0646\u0629 (r) \u0641\u064a VCoSb \u062a\u064a\u0644\u0648\u0631\u0627\u064a\u062f J. Ib\u00e1\u00f1ez\u060c T. Wo\u017aniak et al. \u0627\u062e\u062a\u0628\u0631\u062a \u0635\u062d\u0629 \u0646\u0638\u0631\u064a\u0629 \u0648\u0638\u064a\u0641\u064a\u0629 \u0645\u062e\u062a\u0644\u0641\u0629 \u0627\u0644\u0643\u062b\u0627\u0641\u0629 \u0644\u0644\u062a\u0646\u0628\u0624 \u0628\u062f\u064a\u0646\u0627\u0645\u064a\u0627\u062a \u0627\u0644\u0634\u0628\u0643\u0629 \u0644\u0640 HfS2 \u062a\u062d\u062a \u0627\u0644\u0636\u063a\u0637.<\/div>\n<p><img decoding=\"async\" src=\"https:\/\/www.meetyoucarbide.com\/wp-content\/uploads\/2019\/05\/f875f9_171159d921004c04aaa1cf54eb11705dmv2-1.png\" alt=\"\" title=\"\"><\/p>\n<div>\u0648\u062c\u062f \u062c\u062f\u0648\u0644 \u0627\u0644\u0645\u0631\u0627\u0642\u0628\u0629 2 \u0623\u0646 GGA-DFT \u064a\u0635\u0641 \u0628\u0634\u0643\u0644 \u0635\u062d\u064a\u062d \u062f\u064a\u0646\u0627\u0645\u064a\u0643\u064a\u0627\u062a \u0627\u0644\u0634\u0628\u0643\u0629 \u0639\u0627\u0644\u064a\u0629 \u0627\u0644\u0636\u063a\u0637 \u0644\u0640 HfS2 \u0645\u0639 \u0627\u0644\u0623\u062e\u0630 \u0641\u064a \u0627\u0644\u0627\u0639\u062a\u0628\u0627\u0631 \u062a\u0641\u0627\u0639\u0644 vdW \u060c \u0628\u064a\u0646\u0645\u0627 \u064a\u0633\u062a\u062e\u062f\u0645 \u062d\u0633\u0627\u0628 LDA-DFT \u0639\u0644\u0649 \u0646\u0637\u0627\u0642 \u0648\u0627\u0633\u0639 \u0644\u0644\u062a\u0646\u0628\u0624 \u0628\u062e\u0635\u0627\u0626\u0635 \u0627\u0644\u0647\u064a\u0643\u0644 \u0648\u0627\u0644\u0627\u0647\u062a\u0632\u0627\u0632 \u0644\u0644\u0645\u0631\u0643\u0628\u0627\u062a \u062b\u0646\u0627\u0626\u064a\u0629 \u0627\u0644\u0623\u0628\u0639\u0627\u062f \u0641\u064a \u0638\u0644 \u0627\u0644\u0638\u0631\u0648\u0641 \u0627\u0644\u0628\u064a\u0626\u064a\u0629 \u060c \u0648\u0644\u0627 \u064a\u0645\u0643\u0646 \u0625\u0639\u0627\u062f\u0629 \u0625\u0646\u062a\u0627\u062c\u0647\u0627 \u062a\u062d\u062a \u0627\u0644\u0636\u063a\u0637 \u0627\u0644\u0638\u0631\u0648\u0641. \u0633\u0644\u0648\u0643 HfS2 \u060c \u0627\u0644\u0630\u064a \u064a\u0634\u064a\u0631 \u0625\u0644\u0649 \u0623\u0646 \u0627\u0633\u062a\u062e\u062f\u0627\u0645 DFT-LDA \u0644\u062d\u0633\u0627\u0628 \u0627\u0646\u0636\u063a\u0627\u0637\u064a\u0629 TMDCs \u0648\u0645\u0639\u0644\u0645\u0627\u062a Gr\u00fcneisen \u0633\u064a\u0646\u062a\u062c \u0623\u062e\u0637\u0627\u0621 \u0643\u0628\u064a\u0631\u0629 [8].<\/div>\n<div>\u0627\u0644\u062c\u062f\u0648\u0644 2 \u062a\u0631\u062f\u062f \u0631\u0627\u0645\u0627\u0646 (\u03c9i0) \u060c \u0645\u0639\u0627\u0645\u0644 \u0627\u0644\u0636\u063a\u0637 (ai0) \u0648\u0645\u0639\u0644\u0645\u0629 Gr\u00fcneisen (i)<\/div>\n<p><img decoding=\"async\" src=\"https:\/\/www.meetyoucarbide.com\/wp-content\/uploads\/2019\/05\/f875f9_de4ccfd857724eaeaf7b807b99f89215mv2-1.png\" alt=\"\" title=\"\"><\/p>\n<div>\u0628\u0627\u0644\u0625\u0636\u0627\u0641\u0629 \u0625\u0644\u0649 \u062e\u0648\u0627\u0631\u0632\u0645\u064a\u0627\u062a LDA \u0648 GGA \u060c \u0647\u0646\u0627\u0643 \u0623\u064a\u0636\u064b\u0627 \u0648\u0638\u0627\u0626\u0641 \u0643\u062b\u0627\u0641\u0629 \u0647\u062c\u064a\u0646\u0629 \u062a\u062f\u0645\u062c \u062a\u0623\u062b\u064a\u0631\u0627\u062a \u062a\u0628\u0627\u062f\u0644 Hatree-Fock (HF) \u0641\u064a \u062c\u0645\u0639\u064a\u0627\u062a \u0627\u0644\u062a\u0628\u0627\u062f\u0644 \u0628\u0637\u0631\u064a\u0642\u0629 \u0647\u062c\u064a\u0646\u0629 \u060c \u0645\u062b\u0644 B3LYP \u060c \u0627\u0644\u062a\u064a \u0643\u0627\u0646\u062a \u0634\u0627\u0626\u0639\u0629 \u0641\u064a \u0639\u0627\u0645 1998. \u062a\u062d\u062a\u0648\u064a \u0647\u0630\u0647 \u0627\u0644\u0646\u0638\u0631\u064a\u0627\u062a \u0639\u0644\u0649 \u0627\u0644\u0645\u0632\u064a\u062f \u0648\u0627\u0644\u0645\u0632\u064a\u062f \u0627\u0644\u0645\u0639\u0644\u0648\u0645\u0627\u062a \u0627\u0644\u0645\u0646\u0647\u062c\u064a\u0629 \u060c \u0648\u0646\u062a\u0627\u0626\u062c \u0627\u0644\u062d\u0633\u0627\u0628 \u062a\u0642\u062a\u0631\u0628 \u0623\u0643\u062b\u0631 \u0641\u0623\u0643\u062b\u0631 \u0645\u0646 \u0627\u0644\u0628\u064a\u0627\u0646\u0627\u062a \u0627\u0644\u062a\u062c\u0631\u064a\u0628\u064a\u0629 \u060c \u0648\u0647\u064a \u0645\u0646\u0627\u0633\u0628\u0629 \u0628\u0634\u0643\u0644 \u062e\u0627\u0635 \u0644\u0645\u062c\u0627\u0644 \u0627\u0644\u0643\u064a\u0645\u064a\u0627\u0621 \u0627\u0644\u0639\u0636\u0648\u064a\u0629 \u060c \u0648\u062d\u0642\u0642\u062a \u0646\u062c\u0627\u062d\u064b\u0627 \u0643\u0628\u064a\u0631\u064b\u0627 \u0641\u064a \u062d\u0633\u0627\u0628 \u0622\u0644\u064a\u0629 \u0627\u0644\u062a\u0641\u0627\u0639\u0644 \u0627\u0644\u0643\u064a\u0645\u064a\u0627\u0626\u064a.<\/div>\n<div>\u0639\u0644\u0649 \u0633\u0628\u064a\u0644 \u0627\u0644\u0645\u062b\u0627\u0644 \u060c T. Garwood et al. \u062d\u0633\u0628\u062a \u0628\u064a\u0627\u0646\u0627\u062a \u0641\u062c\u0648\u0629 \u0627\u0644\u0646\u0637\u0627\u0642 \u0644\u0628\u0646\u064a\u0629 \u0627\u0644\u0634\u0628\u0643\u0629 \u0627\u0644\u0641\u0627\u0626\u0642\u0629 \u0645\u0646 \u0627\u0644\u0646\u0648\u0639 InAs \/ GaSb II (\u0627\u0644\u0646\u0645\u0648\u0630\u062c \u0627\u0644\u0645\u0648\u0636\u062d \u0641\u064a \u0627\u0644\u0634\u0643\u0644 6) \u0628\u0627\u0633\u062a\u062e\u062f\u0627\u0645 \u0627\u0644\u062a\u0647\u062c\u064a\u0646 \u0645\u0646 \u0627\u0644\u0646\u0648\u0639 PBE0 [9] \u060c \u0648\u0647\u0648 \u0642\u0631\u064a\u0628 \u062c\u062f\u064b\u0627 \u0645\u0646 \u0627\u0644\u0642\u064a\u0645\u0629 \u0627\u0644\u062a\u062c\u0631\u064a\u0628\u064a\u0629 \u060c \u0648\u064a\u0628\u0644\u063a \u0645\u062f\u0649 \u0627\u0644\u0627\u0646\u062d\u0631\u0627\u0641 \u062d\u0648\u0627\u0644\u064a 3 %-11%.<\/div>\n<div>\u0627\u0644\u0634\u0643\u0644 6 \u0646\u0645\u0648\u0630\u062c \u0627\u0644\u0643\u0631\u0629 \u0648\u0627\u0644\u0639\u0635\u0627 InAs \/ GaSb SLS \u0645\u0646 DFT \u0627\u0644\u0647\u062c\u064a\u0646 \u0627\u0644\u0645\u062d\u0633\u0648\u0628 \u0628\u0627\u0633\u062a\u062e\u062f\u0627\u0645 VESTA<\/div>\n<p><img decoding=\"async\" src=\"https:\/\/www.meetyoucarbide.com\/wp-content\/uploads\/2019\/05\/f875f9_7b5280f095f547f5a0209f05dbe1526fmv2-1.png\" alt=\"\" title=\"\"><\/p>\n<div>\u064a\u0645\u0643\u0646 \u0644\u0646\u0638\u0631\u064a\u0629 \u0628\u0646\u064a\u0629 \u0646\u0637\u0627\u0642 \u0627\u0644\u0625\u0644\u0643\u062a\u0631\u0648\u0646 \u0627\u0644\u0642\u0627\u0626\u0645\u0629 \u0639\u0644\u0649 \u0637\u064a\u0641 \u0627\u0644\u0637\u0627\u0642\u0629 \u0623\u062d\u0627\u062f\u064a \u0627\u0644\u062c\u0633\u064a\u0645 \u0645\u0646 Kohn-Sham \u0623\u0646 \u062a\u0635\u0641 \u0646\u0648\u0639\u064b\u0627 \u0627\u0644\u0639\u062f\u064a\u062f \u0645\u0646 \u0627\u0644\u0645\u0648\u0627\u062f \u060c \u0648\u0644\u0643\u0646\u0647\u0627 \u0644\u064a\u0633\u062a \u0645\u0631\u0636\u064a\u0629 \u0645\u0646 \u0627\u0644\u0646\u0627\u062d\u064a\u0629 \u0627\u0644\u0643\u0645\u064a\u0629. \u0639\u0644\u0649 \u0633\u0628\u064a\u0644 \u0627\u0644\u0645\u062b\u0627\u0644 \u060c \u0628\u0627\u0644\u0646\u0633\u0628\u0629 \u0644\u0645\u0648\u0627\u062f \u0623\u0634\u0628\u0627\u0647 \u0627\u0644\u0645\u0648\u0635\u0644\u0627\u062a \u0627\u0644\u0628\u0633\u064a\u0637\u0629 \u0645\u062b\u0644 Si \u0648 GaAs \u060c \u062a\u0643\u0648\u0646 \u0641\u062c\u0648\u0629 \u0627\u0644\u0646\u0637\u0627\u0642 \u0627\u0644\u062a\u064a \u0642\u062f\u0645\u0647\u0627 Kohn-Sham DFT \u062a\u062d\u062a LDA \/ GG \u0623\u0635\u063a\u0631 \u0628\u0643\u062b\u064a\u0631 \u061b \u0628\u0627\u0644\u0646\u0633\u0628\u0629 \u0644\u0623\u0634\u0628\u0627\u0647 \u0627\u0644\u0645\u0648\u0635\u0644\u0627\u062a \u0630\u0627\u062a \u0641\u062c\u0648\u0629 \u0627\u0644\u062d\u0632\u0645\u0629 \u0627\u0644\u0635\u063a\u064a\u0631\u0629 \u0645\u062b\u0644 Ge \u0648 InN \u060c \u0641\u0625\u0646 \u0627\u0644\u0645\u0639\u062f\u0646 \u0627\u0644\u0630\u064a \u062a\u0645 \u0627\u0644\u062d\u0635\u0648\u0644 \u0639\u0644\u064a\u0647 \u0645\u0646 LDA \/ GGA \u0647\u0648 \u0645\u0639\u062f\u0646. \u0627\u0644\u062d\u0627\u0644\u0629 \u060c \u0648\u0644\u0643\u0646 \u0627\u0644\u0645\u0644\u0627\u062d\u0638\u0629 \u0627\u0644\u062a\u062c\u0631\u064a\u0628\u064a\u0629 \u0647\u064a \u0623\u0634\u0628\u0627\u0647 \u0627\u0644\u0645\u0648\u0635\u0644\u0627\u062a \u060c \u0648\u0647\u064a \u0645\u0627 \u064a\u0633\u0645\u0649 \u0628\u0645\u0634\u0643\u0644\u0629 \u0641\u062c\u0648\u0629 \u0627\u0644\u0646\u0637\u0627\u0642 LDA \/ GGA.<\/div>\n<div>In order to overcome the band gap problem, people have made a lot of efforts in the theoretical framework of DFT, such as extending the Kohn-Sham theory based on local effective potential to the Generalized Kohn-Sham (GKS) theory based on non-local effective potential, and Other hybrid density functional theory, there is a multi-body perturbation theory based on the one-body Green&#8217;s function. In this theory, the exchange-related potential with the Kohn-Sham DFT corresponds to the exchange-associated self-energy operator. For the self-energy operator, a relatively simple and accurate approximation is the GW approximation (the product of the single-particle Green&#8217;s function G and the shielded Coulomb effect W). By calculating the self-energy operator under a certain approximation, we can get the corresponding PES (IPS). The quasi-particles in the excitation energy. Although these new development directions have improved the description of the band gap of materials, the approximate functionals still have great subjectivity, and the scope of application is relatively limited. So far, there is not a universal DFT method with sufficient theoretical basis. An accurate description of the material&#8217;s electronic band structure [10,11].<\/div>\n<div>\u0628\u0627\u0644\u0625\u0636\u0627\u0641\u0629 \u0625\u0644\u0649 \u0630\u0644\u0643 \u060c \u0647\u0646\u0627\u0643 \u0628\u0639\u0636 \u0627\u0644\u0627\u0645\u062a\u062f\u0627\u062f\u0627\u062a \u0627\u0644\u0642\u0627\u0626\u0645\u0629 \u0639\u0644\u0649 \u0646\u0638\u0631\u064a\u0629 \u0627\u0644\u0643\u062b\u0627\u0641\u0629 \u0627\u0644\u0648\u0638\u064a\u0641\u064a\u0629 \u0627\u0644\u062d\u0627\u0644\u064a\u0629. \u0639\u0644\u0649 \u0633\u0628\u064a\u0644 \u0627\u0644\u0645\u062b\u0627\u0644 \u060c \u062a\u064f\u0633\u062a\u062e\u062f\u0645 \u0627\u0644\u0646\u0638\u0631\u064a\u0629 \u0627\u0644\u0648\u0638\u064a\u0641\u064a\u0629 \u0644\u0644\u0643\u062b\u0627\u0641\u0629 \u0627\u0644\u0645\u0639\u062a\u0645\u062f\u0629 \u0639\u0644\u0649 \u0627\u0644\u0648\u0642\u062a (TDDFT) \u0627\u0644\u0642\u0627\u0626\u0645\u0629 \u0639\u0644\u0649 \u0641\u0631\u0642 \u0627\u0644\u0637\u0627\u0642\u0629 \u0627\u0644\u0645\u062f\u0627\u0631\u064a\u0629 KS \u0644\u0627\u0633\u062a\u0628\u062f\u0627\u0644 \u0645\u0639\u0627\u062f\u0644\u0629 \u0634\u0648\u0631\u062f\u064a\u0646\u062c\u0631 \u0628\u0645\u0639\u0627\u062f\u0644\u0629 \u062f\u064a\u0631\u0627\u0643 \u0623\u062d\u0627\u062f\u064a\u0629 \u0627\u0644\u062c\u0633\u064a\u0645. \u062a\u0645\u062a\u062f \u0627\u0644\u0646\u0638\u0631\u064a\u0629 \u0627\u0644\u0648\u0638\u064a\u0641\u064a\u0629 \u0644\u0643\u062b\u0627\u0641\u0629 \u0627\u0644\u0643\u062b\u0627\u0641\u0629 \u0625\u0644\u0649 LDA + U \u0644\u0623\u0646\u0638\u0645\u0629 \u0627\u0644\u0627\u0631\u062a\u0628\u0627\u0637 \u0627\u0644\u0642\u0648\u064a\u0629 \u0648\u0627\u0644\u0646\u0638\u0631\u064a\u0629 \u0627\u0644\u0648\u0638\u064a\u0641\u064a\u0629 \u0644\u0643\u062b\u0627\u0641\u0629 \u0627\u0644\u062a\u062f\u0641\u0642 (CDFT) \u0644\u0644\u062a\u0639\u0627\u0645\u0644 \u0645\u0639 \u0623\u0646\u0638\u0645\u0629 \u0627\u0644\u0625\u0644\u0643\u062a\u0631\u0648\u0646 \u0627\u0644\u0645\u062a\u0641\u0627\u0639\u0644\u0629 \u0641\u064a \u0638\u0644 \u0627\u0644\u0645\u062c\u0627\u0644\u0627\u062a \u0627\u0644\u0645\u063a\u0646\u0627\u0637\u064a\u0633\u064a\u0629 \u0627\u0644\u062a\u0639\u0633\u0641\u064a\u0629.<\/div>\n<div>\u0627\u0644\u0645\u0631\u0627\u062c\u0639<\/div>\n<div>Xiang-Yuan Cui \u060c Simon P.Ringer \uff0c \u0639\u0644\u0649 \u0627\u0644\u0639\u0644\u0627\u0642\u0629 \u0628\u064a\u0646 \u0627\u0644\u0645\u062c\u0647\u0631 \u0627\u0644\u0630\u0631\u064a \u0627\u0644\u0645\u062c\u0647\u0631 \u0648\u0645\u062d\u0627\u0643\u0627\u0629 \u0646\u0638\u0631\u064a\u0629 \u0627\u0644\u0643\u062b\u0627\u0641\u0629 \u0627\u0644\u0648\u0638\u064a\u0641\u064a\u0629 [J] \uff0c \u0627\u0644\u0645\u0648\u0627\u062f<\/div>\n<div>\u0627\u0644\u062a\u0648\u0635\u064a\u0641 (2018) \u060c https:\/\/doi.org\/10.1016\/ matchar.2018.05.015<\/div>\n<div>B. Obot \u060c DD Macdonald \u060c ZM Gasem \uff0c \u0646\u0638\u0631\u064a\u0629 \u0648\u0638\u064a\u0641\u064a\u0629 \u0627\u0644\u0643\u062b\u0627\u0641\u0629<\/div>\n<div>(DFT) \u0643\u0623\u062f\u0627\u0629 \u0642\u0648\u064a\u0629 \u0644\u062a\u0635\u0645\u064a\u0645 \u0645\u062b\u0628\u0637\u0627\u062a \u0627\u0644\u062a\u0622\u0643\u0644 \u0627\u0644\u0639\u0636\u0648\u064a\u0629 \u0627\u0644\u062c\u062f\u064a\u062f\u0629. \u0627\u0644\u062c\u0632\u0621 1: \u0646\u0638\u0631\u0629 \u0639\u0627\u0645\u0629 [J] \uff0c Corrosion Science 99 (2015) 1\u201330<\/div>\n<div>Geerlings \u060c F. De Proft \u060c W. Langenaeker \u060c \u0627\u0644\u0646\u0638\u0631\u064a\u0629 \u0627\u0644\u0648\u0638\u064a\u0641\u064a\u0629 \u0644\u0644\u0643\u062b\u0627\u0641\u0629 \u0627\u0644\u0645\u0641\u0627\u0647\u064a\u0645\u064a\u0629 \u060c \u0627\u0644\u0643\u064a\u0645\u064a\u0627\u0621. \u0627\u0644\u0642\u0633 103 (2003) 1793-1873.<\/div>\n<div>\u0646\u0627\u062c\u064a \u060c \u0646\u0638\u0631\u064a\u0629 \u0627\u0644\u0643\u062b\u0627\u0641\u0629 \u0627\u0644\u0648\u0638\u064a\u0641\u064a\u0629 \u0648\u062a\u0637\u0628\u064a\u0642\u0647\u0627 \u0639\u0644\u0649 \u0627\u0644\u0630\u0631\u0627\u062a \u0648\u0627\u0644\u062c\u0632\u064a\u0626\u0627\u062a \u060c \u0627\u0644\u0642\u0633 298 (1998) 1\u201379.<\/div>\n<div>\u0643\u0648\u062e \u060c \u0625\u0645 \u0633\u064a \u0647\u0648\u0644\u062a\u0647\u0627\u0648\u0632\u0646 \u060c \u062f\u0644\u064a\u0644 \u0627\u0644\u0643\u064a\u0645\u064a\u0627\u0626\u064a \u0644\u0644\u0646\u0638\u0631\u064a\u0629 \u0627\u0644\u0648\u0638\u064a\u0641\u064a\u0629 \u0644\u0644\u0643\u062b\u0627\u0641\u0629 \u060c \u0648\u0627\u064a\u0644\u064a- VCH \u060c \u0648\u064a\u0646\u0647\u0627\u064a\u0645 \u060c 2000.<\/div>\n<div>\u0623\u0633\u062f \u0645\u062d\u0645\u0648\u062f \u060c \u0641\u0627\u062a\u062d \u062a\u064a\u0632\u0643\u0627\u0646 \u060c \u062c\u0644\u0641\u064a\u0632\u0627 \u0643\u0627\u0631\u062f\u0627\u0633 \uff0c \u0627\u0644\u062a\u062d\u0644\u0644 \u0627\u0644\u062d\u0631\u0627\u0631\u064a \u0644\u0645\u0634\u062a\u0642 \u0633\u0648\u0644-\u062c\u064a\u0644 Zn0.8Ga0.2O: \u062f\u0631\u0627\u0633\u0627\u062a \u062d\u0631\u0643\u064a\u0629 \u060c \u062f\u064a\u0646\u0627\u0645\u064a\u0643\u064a\u0629 \u062d\u0631\u0627\u0631\u064a\u0629 \u060c \u0648\u062f\u0631\u0627\u0633\u0627\u062a DFT [J] \uff0c Acta Materialia 146 (2018) 152-159<\/div>\n<div>\u0628\u0627\u0631\u0645\u0648\u062f \u0643\u0648\u0645\u0627\u0631 \u060c Hitendra K. Malik \u060c Anima Ghosh \u060c R. Thangavel \u060c K. Asokan \u0646\u0638\u0631\u0629 \u062b\u0627\u0642\u0628\u0629 \u0644\u0623\u0635\u0644 \u0627\u0644\u0645\u063a\u0646\u0627\u0637\u064a\u0633\u064a\u0629 \u0627\u0644\u062d\u062f\u064a\u062f\u064a\u0629 \u0641\u064a ZnO \u0648 N<\/div>\n<div>\u0623\u0641\u0644\u0627\u0645 ZnOthin \u0627\u0644\u0645\u0632\u0631\u0648\u0639\u0629: \u0627\u0644\u0646\u0647\u062c \u0627\u0644\u062a\u062c\u0631\u064a\u0628\u064a \u0648 DFT [J] \uff0c \u0645\u062c\u0644\u0629 \u0627\u0644\u0633\u0628\u0627\u0626\u0643 \u0648\u0627\u0644\u0645\u0631\u0643\u0628\u0627\u062a 768 (2018) 323-328<\/div>\n<div>Romaka \u060c VV Romaka \u060c N. Melnychenko \u060c Yu. Stadnyk \u060c L. Bohun \u060c A. Horyn \uff0c \u062f\u0631\u0627\u0633\u0629 \u062a\u062c\u0631\u064a\u0628\u064a\u0629 \u0648\u062f\u0631\u0627\u0633\u0629 DFT \u0644\u0646\u0638\u0627\u0645 VeCoeSb \u0627\u0644\u062b\u0644\u0627\u062b\u064a [J] \uff0c \u0645\u062c\u0644\u0629 \u0627\u0644\u0633\u0628\u0627\u0626\u0643 \u0648\u0627\u0644\u0645\u0631\u0643\u0628\u0627\u062a 739 (2018) 771-779<\/div>\n<div>\u0625\u064a\u0628\u0627\u0646\u064a\u0632 \u060c \u062a. Wo\u017aniak \u060c F. Dybala \u060c R. Oliva \u060c S. Hern\u00e1ndez \uff0c R. Kudrawiec \uff0c \u062a\u0634\u062a\u062a \u0631\u0627\u0645\u0627\u0646 \u0639\u0627\u0644\u064a \u0627\u0644\u0636\u063a\u0637 \u0641\u064a HfS2: \u0645\u0642\u0627\u0631\u0646\u0629 \u0628\u064a\u0646 \u0637\u0631\u0642 \u0646\u0638\u0631\u064a\u0629 \u0627\u0644\u0643\u062b\u0627\u0641\u0629 \u0627\u0644\u0648\u0638\u064a\u0641\u064a\u0629 \u0641\u064a \u0645\u0631\u0643\u0628\u0627\u062a MS2 \u0630\u0627\u062a \u0627\u0644\u0637\u0628\u0642\u0627\u062a (M = Hf \u060c Mo) \u062a\u062d\u062a \u0627\u0644\u0636\u063a\u0637 [J] \uff0c \u0627\u0644\u062a\u0642\u0627\u0631\u064a\u0631 \u0627\u0644\u0639\u0644\u0645\u064a\u0629 (2018) 8: 12757 \uff0c DOI: 10.1038 \/ s41598-018- 31051 \u0630<\/div>\n<div>Garwood\u060c NA Modine\u060c S. Krishna \u0646\u0645\u0630\u062c\u0629 \u0627\u0644\u0628\u0646\u064a\u0629 \u0627\u0644\u0625\u0644\u0643\u062a\u0631\u0648\u0646\u064a\u0629 \u0644\u0644\u0634\u0631\u0627\u0626\u062d \u0627\u0644\u0641\u0627\u0626\u0642\u0629 InAs \/ GaSb \u0645\u0639 \u0646\u0638\u0631\u064a\u0629 \u0648\u0638\u064a\u0641\u064a\u0629 \u0627\u0644\u0643\u062b\u0627\u0641\u0629 \u0627\u0644\u0647\u062c\u064a\u0646\u0629 [J] \uff0c \u0641\u064a\u0632\u064a\u0627\u0621 \u0627\u0644\u0623\u0634\u0639\u0629 \u062a\u062d\u062a \u0627\u0644\u062d\u0645\u0631\u0627\u0621 \u0648\u0627\u0644\u062a\u0643\u0646\u0648\u0644\u0648\u062c\u064a\u0627 81 (2017) 27-31<\/div>\n<div>Eugene S. Kryachko\u060c Eduardo V. Ludena \uff0c \u0646\u0638\u0631\u064a\u0629 \u0627\u0644\u0643\u062b\u0627\u0641\u0629 \u0627\u0644\u0648\u0638\u064a\u0641\u064a\u0629: \u0645\u0631\u0627\u062c\u0639\u0629 \u0627\u0644\u0623\u0633\u0633 [J] \uff0c \u062a\u0642\u0627\u0631\u064a\u0631 \u0627\u0644\u0641\u064a\u0632\u064a\u0627\u0621 544 (2014) 123-239<\/div>\n<div>B. Obot \u060c DD Macdonald \u060c ZM Gasem \uff0c \u0646\u0638\u0631\u064a\u0629 \u0648\u0638\u064a\u0641\u064a\u0629 \u0627\u0644\u0643\u062b\u0627\u0641\u0629 (DFT) \u0643\u0623\u062f\u0627\u0629 \u0642\u0648\u064a\u0629 \u0644\u062a\u0635\u0645\u064a\u0645 \u0645\u062b\u0628\u0637\u0627\u062a \u0627\u0644\u062a\u0622\u0643\u0644 \u0627\u0644\u0639\u0636\u0648\u064a\u0629 \u0627\u0644\u062c\u062f\u064a\u062f\u0629. \u0627\u0644\u062c\u0632\u0621 1: \u0646\u0638\u0631\u0629 \u0639\u0627\u0645\u0629 [J] \uff0c Corrosion Science 99 (2015) 1\u201330<\/div>\n<\/div>\n<\/div>\n<p><!-- .vgblk-rw-wrapper --><\/p>","protected":false},"excerpt":{"rendered":"<p>Density Functional Theory (DFT) has been widely used in the fields of condensed matter physics, materials science, quantum chemistry and life sciences as an approximation method for dealing with multi-particle systems. For example, Figure 1(c) is a 72-atom supercell structure calculated using the DFT method [1]. The DFT-based material science computational simulation method can not&#8230;<\/p>","protected":false},"author":1,"featured_media":0,"comment_status":"open","ping_status":"open","sticky":false,"template":"","format":"standard","meta":{"_jetpack_memberships_contains_paid_content":false,"footnotes":""},"categories":[79],"tags":[],"class_list":["post-1773","post","type-post","status-publish","format-standard","hentry","category-materials-weekly"],"jetpack_featured_media_url":"","jetpack_sharing_enabled":true,"_links":{"self":[{"href":"https:\/\/www.meetyoucarbide.com\/ar\/wp-json\/wp\/v2\/posts\/1773","targetHints":{"allow":["GET"]}}],"collection":[{"href":"https:\/\/www.meetyoucarbide.com\/ar\/wp-json\/wp\/v2\/posts"}],"about":[{"href":"https:\/\/www.meetyoucarbide.com\/ar\/wp-json\/wp\/v2\/types\/post"}],"author":[{"embeddable":true,"href":"https:\/\/www.meetyoucarbide.com\/ar\/wp-json\/wp\/v2\/users\/1"}],"replies":[{"embeddable":true,"href":"https:\/\/www.meetyoucarbide.com\/ar\/wp-json\/wp\/v2\/comments?post=1773"}],"version-history":[{"count":0,"href":"https:\/\/www.meetyoucarbide.com\/ar\/wp-json\/wp\/v2\/posts\/1773\/revisions"}],"wp:attachment":[{"href":"https:\/\/www.meetyoucarbide.com\/ar\/wp-json\/wp\/v2\/media?parent=1773"}],"wp:term":[{"taxonomy":"category","embeddable":true,"href":"https:\/\/www.meetyoucarbide.com\/ar\/wp-json\/wp\/v2\/categories?post=1773"},{"taxonomy":"post_tag","embeddable":true,"href":"https:\/\/www.meetyoucarbide.com\/ar\/wp-json\/wp\/v2\/tags?post=1773"}],"curies":[{"name":"wp","href":"https:\/\/api.w.org\/{rel}","templated":true}]}}