Metal-insulator transition in NiS2-xSex

被引：51

作者：

Kunes, J. ^{[1
,2
]}

Baldassarre, L. ^{[3
]}

Schaechner, B. ^{[3
]}

Rabia, K. ^{[3
]}

Kuntscher, C. A. ^{[3
]}

Korotin, Dm. M. ^{[4
]}

Anisimov, V. I. ^{[4
]}

McLeod, J. A. ^{[5
]}

Kurmaev, E. Z. ^{[4
]}

Moewes, A. ^{[4
]}

机构：

[1] Univ Augsburg, Inst Phys, Ctr Elect Correlat & Magnetism, D-86135 Augsburg, Germany

[2] Acad Sci Czech Republic, Inst Phys, Prague 16253 6, Czech Republic

[3] Univ Augsburg, Inst Phys, D-86135 Augsburg, Germany

[4] Russian Acad Sci, Ural Div, Inst Met Phys, Ekaterinburg 620041, Russia

[5] Univ Saskatchewan, Dept Phys & Engn Phys, Saskatoon, SK S7N 5E2, Canada

来源：

PHYSICAL REVIEW B | 2010年 / 81卷 / 03期

基金：

俄罗斯科学基金会; 俄罗斯基础研究基金会; 加拿大自然科学与工程研究理事会;

关键词：

ELECTRONIC-STRUCTURE; ELECTRICAL-PROPERTIES; SYSTEMS; PYRITE; STATES; FES2; NIS2;

D O I：

10.1103/PhysRevB.81.035122

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

The origin of the gap in NiS2 as well as the pressure- and doping-induced metal-insulator transition in the NiS2-xSex solid solutions are investigated both theoretically using the first-principles band structures combined with the dynamical mean-field approximation for the electronic correlations and experimentally by means of infrared and x-ray absorption spectroscopies. The bonding-antibonding splitting in the S-S (Se-Se) dimer is identified as the main parameter controlling the size of the charge gap. The implications for the metal-insulator transition driven by pressure and Se doping are discussed.

引用

页数：6

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