Electronic structure of layer type tungsten metal dichalcogenides WX2 (X = S, Se) using Compton spectroscopy: Theory and experiment

被引：28

作者：

Arora, Gunjan ^{[2
]}

Sharma, Yamini ^{[3
]}

Sharma, Vinit ^{[1
]}

Ahmed, Gulzar ^{[1
]}

Srivastava, S. K. ^{[4
]}

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

机构：

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

[2] Geetanjali Inst Tech Studies, Dept Phys, Udaipur 313002, Rajasthan, India

[3] Feroze Gandhi Postgrad Coll, Dept Phys, Rae Bareli 229001, Uttar Pradesh, India

[4] Indian Inst Technol, Dept Chem, Kharagpur 721302, W Bengal, India

来源：

JOURNAL OF ALLOYS AND COMPOUNDS | 2009年 / 470卷 / 1-2期

关键词：

Transition-metal alloys and compounds; Electronic band structure; X-ray and gamma-ray spectroscopies; INDIUM INTERCALATION COMPOUNDS; BAND-STRUCTURE CALCULATIONS; DENSITY; WSE2; TRANSITION; PROFILES; PHOTOEMISSION; SYSTEMS;

D O I：

10.1016/j.jallcom.2008.02.098

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

In this paper, we report the first ever experimental Compton profile study of WS2 and WSe2 employing 20 Ci Cs-137 Compton spectrometer. To interpret our experimental data, the electronic properties of these compounds have been determined by linear combination of atomic orbitals, full potential linearised augmented plane-wave and spin polarised relativistic Korringa-Kohn-Rostoker (SPR-KKR) schemes. The band structure calculations show that both the WS2 and WSe2 are indirect-gap semiconductors. The SPR-KKR calculations are found to be relatively in poor agreement with the experimental electron momentum densities. The relative nature of bonding in both the dichalcogenides is explained in terms of equalvalence-electron-density profiles, Mulliken's population and valence band charge densities. (C) 2008 Elsevier B.V. All rights reserved.

引用

页码：452 / 460

页数：9

共 38 条

[31]

Timms D.N., 1989, Ph.D. Thesis

[32] Density functional theory in periodic systems using local Gaussian basis sets [J].

Towler, MD ;

Zupan, A ;

Causa, M .

COMPUTER PHYSICS COMMUNICATIONS, 1996, 98 (1-2) :181-205

[33] Electronic structure of WSe2: A combined photoemission and inverse photoemission study [J].

Traving, M ;

Boehme, M ;

Kipp, L ;

Skibowski, M ;

Starrost, F ;

Krasovskii, EE ;

Perlov, A ;

Schattke, W .

PHYSICAL REVIEW B, 1997, 55 (16) :10392-10399

[34]

TRIBUTSCH H, 1977, Z NATURFORSCH A, V32, P972

[35] ACCURATE SPIN-DEPENDENT ELECTRON LIQUID CORRELATION ENERGIES FOR LOCAL SPIN-DENSITY CALCULATIONS - A CRITICAL ANALYSIS [J].

VOSKO, SH ;

WILK, L ;

NUSAIR, M .

CANADIAN JOURNAL OF PHYSICS, 1980, 58 (08) :1200-1211

[36]

Williams BG., 1977, COMPTON SCATTERING

[37] TRANSITION METAL DICHALCOGENIDES DISCUSSION AND INTERPRETATION OF OBSERVED OPTICAL, ELECTRICAL AND STRUCTURAL PROPERTIES [J].

WILSON, JA ;

YOFFE, AD .

ADVANCES IN PHYSICS, 1969, 18 (73) :193-+

[38] More accurate generalized gradient approximation for solids [J].

Wu, Zhigang ;

Cohen, R. E. .

PHYSICAL REVIEW B, 2006, 73 (23)

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