First principles band-gap calculations of 3d transition metals-added ZnO

被引：2

作者：

Ashraf, Muhammad ^{[1
]}

Ahmad, Afaq ^{[1
]}

机构：

[1] Univ Punjab, Ctr Excellence Solid State Phys, Lahore 54590, Pakistan

来源：

MATERIALS TODAY-PROCEEDINGS | 2015年 / 2卷 / 10期

关键词：

Band-gaps; Density Functional Theory; Transition Metals; LDA; GGA; ELECTRONIC-STRUCTURE; OPTICAL-PROPERTIES; PHASES;

D O I：

10.1016/j.matpr.2015.11.009

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

The band-gaps of rock salt Zinc Oxide added with 3d transition metals (TM = Mn, Fe, Co, Ni) are estimated by Density Functional Theory (DFT) as implemented in the WIEN2k code. The Full Potential Linearized Augmented Plane Wave (FP-LAPW) method, within the Local Density Approximation (LDA) and the Generalized Gradient Approximation (GGA) is employed, in order to find band-structures of Zn1-x(TM)(x)O alloys at x = 25%, 50%, and 75%. The results show metallic nature for all TM-doped ZnO alloys, contrary to the semiconducting nature as predicted by the experimentalists. This reveals an inadequacy of simple LDA and GGA schemes for band-gap calculations of highly correlated systems as in our case. (C) 2015 Elsevier Ltd. All rights reserved.

引用

页码：5128 / 5131

页数：4

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