Electronic properties and momentum densities of tin chalcogenides: Validation of PBEsol exchange-correlation potential

被引:11
作者
Ahuja, B. L. [1 ]
Raykar, Veera [1 ]
Joshi, Ritu [1 ]
Tiwari, Shailja [2 ]
Talreja, Sonal [3 ]
Choudhary, Gopal [4 ]
机构
[1] ML Sukhadia Univ, Dept Phys, Udaipur 313001, Rajasthan, India
[2] Govt Women Engn Coll, Dept Phys, Ajmer 305001, Rajasthan, India
[3] ML Sukhadia Univ, Dept Comp Sci, Udaipur 313001, Rajasthan, India
[4] Techno India NJR Inst Technol, Dept Phys, Udaipur 313001, Rajasthan, India
关键词
X-ray scattering; Electronic structure; Density functional theory; Semiconductor compounds; COMPTON PROFILES; OPTICAL-PROPERTIES; AB-INITIO; SNS; MONOCHALCOGENIDES; SPECTROSCOPY; SPECTRA; SE;
D O I
10.1016/j.physb.2015.03.002
中图分类号
O469 [凝聚态物理学];
学科分类号
070205 ;
摘要
We report Compton profiles of SitS and SnTe at a momentum resolution of 0.34 au. using a 20 Ci Cs-137 Compton spectrometer. To compare our experimental data, we have also computed the theoretical Compton profiles using density functional theory within linear combination of atomic orbitals ([CAD) method. To interpret the relative nature of bonding in these compounds, we have scaled the experimental and theoretical Compton profiles on equal-valence-electron-density (EVED). On the basis of EVED profiles, it is seen that SnTe shows more covalent character than SnS. To rectify he substantial disagreement between experimental and theoretical band gaps, we have also presented the energy bands and density of states of both the compounds using full-potential linearized augmented plane wave method (FP-LAPW) including spin-orbit interaction within the PBEsol exchange-correlation potential. (C) 2015 Elsevier B.V. All rights reserved.
引用
收藏
页码:21 / 28
页数:8
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