The performance of various GGA and LDA based mixed and improved exchange-correlation functionals for ZnO and ZnO:Mn: A first principles study

被引：0

作者：

Karimi, Somaye ^{[1
]}

Esmaeili, Asghar ^{[1
]}

机构：

[1] Urmia Univ, Dept Phys, 11 Km Serow Rd, Orumiyeh, Iran

来源：

COMPUTATIONAL CONDENSED MATTER | 2020年 / 25卷

关键词：

Exchang-correlation (XC) functional; First principles; DFT; Band structure; Optical conductivity; ZnO; CORRELATION-ENERGY; OPTICAL-PROPERTIES; DOPED ZNO; SYSTEMS; APPROXIMATION; STATE; FILMS;

D O I：

10.1016/j.cocom.2020.e00501

中图分类号：

O469 [凝聚态物理学];

学科分类号：

070205 ;

摘要：

The performance of various LDA and GGA based mixed and improved exchange-correlation functionals is investigated by comparing their prediction for the electronic band structure, density of states and optical conductivity of pristine and Mn substituted ZnO structures. All the employed functionals display nearly similar trends but different numerical values for mentioned quantities which arises from their unique constraints. Our results show that mixed 05-95 functional widens ZnO band-gap by about 83 and 18% with respect to LDA and GGA, respectively. For the ZnO:Mn structure, this enhancement is about 15 and 4%, respectively. When exchange contribution reaches 85% in the mixed functionals, LDA + U concludes the same results with LDA. Among improved functionals, BLYP concludes the widest band-gap and LDA + U, along with PW92, predicts the highest conductivity in both structures. All functionals predict the same energy for O-2p state in the core region but different energies for Zn-3d and O-2p states. (C) 2020 Elsevier B.V. All rights reserved.

引用

页数：9

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