Electronic Properties of ZnO: Band Structure and Directional Compton Profiles

被引：1

作者：

Sharma, G. ^{[1
]}

Mishra, M. C. ^{[2
]}

Dhaka, M. S. ^{[3
]}

Kothari, R. K. ^{[2
]}

Joshi, K. B. ^{[3
,4
]}

Sharma, B. K. ^{[2
,5
]}

机构：

[1] Univ Kota, Dept Pure Appl Phys, Kota 324010, India

[2] Univ Rajasthan, Dept Phys, Jaipur 302005, Rajasthan, India

[3] ML Sukhadia Univ, Dept Phys, Udaipur 313001, India

[4] Cent Univ Himachal Pradesh, Dept Phys & Astron Sci, Dharamshala 176215, India

[5] Manipal Univ Jaipur, Fac Sci, Jaipur 302007, Rajasthan, India

来源：

JOURNAL OF ELECTRONIC MATERIALS | 2013年 / 42卷 / 12期

关键词：

Oxides; semiconductors; ZnO; ab initio calculations; electronic structure; Compton profile; MOMENTUM DENSITY; AB-INITIO; HARTREE-FOCK; TRANSITION; SCATTERING;

D O I：

10.1007/s11664-013-2766-x

中图分类号：

TM [电工技术]; TN [电子技术、通信技术];

学科分类号：

0808 ; 0809 ;

摘要：

The electronic band structure and directional Compton profiles (DCPs) of ZnO are studied in this work. Calculations are performed considering a set of three schemes based on density functional theory (DFT), the Hartree-Fock (HF) method, and a hybrid scheme. All band structures predict direct bandgaps. The best agreement with experiment is, however, shown by the hybrid scheme. The three schemes are also applied to compute DCPs along [100], [110], and [001] directions. These are compared with measurements made on single crystals of ZnO employing a 59.54 keV gamma-ray Compton spectrometer. Calculations overestimate the momentum density in the low-momentum region while underestimate the anisotropies. Positions of extremes in anisotropies deduced from calculations are well reproduced by the measured anisotropies in some cases. Within the experimental limits, the DCPs from the HF method are in better agreement with the measurements compared with DFT.

引用

页码：3429 / 3437

页数：9

共 49 条

[1] ON THE USE OF ANNULAR GAMMA-RAY SOURCES TO MEASURE DIRECTIONAL COMPTON PROFILES [J].