First-principles calculation of electronic structure and polarization in ?-Ga2O3 within GGA and GGA plus U frameworks

被引：9

作者：

Zhang, Zi-Chang ^{[1
]}

Wu, Ye ^{[1
]}

Ahmed, Shaikh ^{[1
]}

机构：

[1] Southern Illinois Univ, Dept Elect & Comp Engn, Carbondale, IL 62901 USA

来源：

MATERIALS RESEARCH EXPRESS | 2019年 / 6卷 / 12期

基金：

美国国家科学基金会;

关键词：

first-principles; GGA plus U; bandstructure; polarization; -Ga2O3; EPSILON-GA2O3; FILMS;

D O I：

10.1088/2053-1591/ab5723

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

In this work, first-principles calculations of electronic structure and polarization property of ?-Ga2O3 have been carried out. To obtain an accurate energy bandgap, the GGA+U formalism is employed, where U refers to on-site Coulomb energy and is applied on the O atoms (U-O). Using appropriate lattice constants and numerical fitting, a value of 7 eV for U-O has been identified as an optimum choice, yielding a bandgap of 4.87 eV. The electron effective mass at the ? point is found to be isotropic in nature and equals to 0.24m(0). Finally, the GGA+U framework has been used for the calculation of spontaneous and piezoelectric polarization coefficients, which are extracted to be 23.3 ?C cm(?2) and 79 ?C cm(?2), respectively.

引用

页数：8

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