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用密度泛函理论研究掺杂对块状AuCu晶格常数和电子结构的影响

IF 1 Q4 MATHEMATICS, INTERDISCIPLINARY APPLICATIONS
Journal of Multiscale Modelling Pub Date : 2020-06-01 DOI:10.1142/s1756973720300014
Dung Nguyen-Trong, Cuong Nguyen-Chinh, Van Duong-Quoc
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引用次数: 20

摘要

本文研究了GGA-PBE、GGA-PBEsol、GGA-PW91、GGA-VWN-BP、LDA-PWC、LDA-VWN参数化交换相关泛函和Cu杂质浓度对其晶格和电子性能的影响。
本文章由计算机程序翻译，如有差异，请以英文原文为准。
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Study on the Effect of Doping on Lattice Constant and Electronic Structure of Bulk AuCu by the Density Functional Theory
This paper studies the effect of GGA-PBE, GGA-PBEsol, GGA-PW91, GGA-VWN-BP, LDA-PWC, LDA-VWN parameterized exchange–correlation functionals and Cu impurity concentration on the lattice and electron...
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来源期刊
Journal of Multiscale Modelling
Journal of Multiscale Modelling MATHEMATICS, INTERDISCIPLINARY APPLICATIONS-
CiteScore
2.70
自引率
0.00%
发文量
9
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