Electronic Structure of Ag2MoO4using Compton Spectroscopy: Experiment and LCAO Calculations

被引：0

作者：

Meena, Seema Kumari ^{[1
]}

Meena, Lekhraj ^{[1
]}

Heda, N. L. ^{[2
]}

Ahuja, B. L. ^{[1
]}

机构：

[1] ML Sukhadia Univ, Univ Coll Sci, Dept Phys, Udaipur 313001, Rajasthan, India

[2] Univ Kota, Dept Pure & Appl Phys, Kota 324010, Rajasthan, India

来源：

DAE SOLID STATE PHYSICS SYMPOSIUM 2019 | 2020年 / 2265卷

关键词：

DENSITY;

D O I：

10.1063/5.0017346

中图分类号：

O469 [凝聚态物理学];

学科分类号：

070205 ;

摘要：

The isotropic experimental Compton profile of Ag2MoO4 is measured at an intermediate resolution using a 740 GBq(137)Cs Compton spectrometer. To compare the experimental momentum densities, theoretical Compton profiles have been deduced using Hartree-Fock (HF) and density functional theory (DFT) within linear combination of atomic orbitals (LCAO) method. It is seen thatDFT-WC1LYP (hybrid HF and DFT functionals) theory based Compton line shape is in better agreement with the measurement than other model calculations considered here. In addition, we have also measured the band structure and density of states (DOS) using presently employed LCAO method. The present data show direct band gap of 3.18 eV in Ag2MoO4 at G point of Brillouin zone.

引用

页数：4

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