Description of the pressure-induced insulator-metal transition in BaCoS2 within the LDA plus DMFT approach

被引：3
作者：
Zainullina, V. M. [1 ,2 ]
Skorikov, N. A. [2 ]
Korotin, M. A. [2 ]
机构：
[1] Russian Acad Sci, Ural Branch, Inst Solid State Chem, Ekaterinburg 620990, Russia
[2] Russian Acad Sci, Ural Branch, Inst Met Phys, Ekaterinburg 620990, Russia
来源：
PHYSICS OF THE SOLID STATE | 2012年 / 54卷 / 09期
基金：
俄罗斯基础研究基金会;
关键词：
STRONGLY CORRELATED SYSTEMS; ELECTRONIC-STRUCTURE; HYDROSTATIC-PRESSURE; TRANSPORT-PROPERTIES; BACO1-XNIXS2; COMPOUND; SPECTRA; BANIS2;
D O I：
10.1134/S1063783412090314
中图分类号：
O469 [凝聚态物理学];
学科分类号：
070205 ;
摘要：
The pressure-induced insulator-metal transition in paramagnetic sulfide BaCoS2 at a temperature of 370 K has been described for the first time using the combination of the local electron density approximation and the dynamic mean field theory (LDA + DMFT). Based on the analysis of the spectral functions of Co 3d orbitals, the local magnetic moments of Co, and the frequency dependence of the imaginary part of the self-energy, the existence of the insulator-metal transition for 97% of the BaCoS2 unit cell volume at normal pressure has been established. Simultaneously, the high-to-low spin magnetic transition of Co2+ ions occurs.
引用
收藏
页码：1864 / 1869
页数：6
相关论文
共 30 条
  • [21] Nulla R., 2001, PHYS REV B, V64
  • [22] Reformulation of the LDA+U method for a local-orbital basis
    Pickett, WE
    Erwin, SC
    Ethridge, EC
    [J]. PHYSICAL REVIEW B, 1998, 58 (03): : 1201 - 1209
  • [23] Dynamical magnetic properties of BaCo1-xNixS2 near the Mott transitions induced by pressure and carrier-number control
    Sasaki, H
    Harashina, H
    Kodama, K
    Shamoto, S
    Sato, M
    Kakurai, K
    Nishi, M
    [J]. JOURNAL OF THE PHYSICAL SOCIETY OF JAPAN, 1997, 66 (12) : 3975 - 3980
  • [24] Structural, electrical, and magnetic properties of BaCo1-xCuxS2
    Schweitzer, JW
    [J]. PHYSICAL REVIEW B, 2006, 73 (10)
  • [25] REFINED STRUCTURE AND PROPERTIES OF THE LAYERED MOTT INSULATOR BACOS2
    SNYDER, GJ
    GELABERT, MC
    DISALVO, FJ
    [J]. JOURNAL OF SOLID STATE CHEMISTRY, 1994, 113 (02) : 355 - 361
  • [26] Anisotropic optical spectra of BaCo1-xNixS2:: Effect of Ni substitution on the electronic structure of the Co1-xNixS plane -: art. no. 115113
    Takenaka, K
    Kashima, S
    Osuka, A
    Sugai, S
    Yasui, Y
    Shamoto, S
    Sato, M
    [J]. PHYSICAL REVIEW B, 2001, 63 (11):
  • [27] Continuous-time solver for quantum impurity models
    Werner, Philipp
    Comanac, Armin
    de' Medici, Luca
    Troyer, Matthias
    Millis, Andrew J.
    [J]. PHYSICAL REVIEW LETTERS, 2006, 97 (07)
  • [28] Phase diagram and pressure effects on transport properties of BaCo1-xNixS2
    Yasui, Y
    Sasaki, H
    Shamoto, S
    Sato, M
    [J]. JOURNAL OF THE PHYSICAL SOCIETY OF JAPAN, 1997, 66 (10) : 3194 - 3201
  • [29] Ground state of BaCoS2 as a set of energy-degenerate orbital-ordered configurations of Co2+ ions
    Zainullina, V. M.
    Korotin, M. A.
    [J]. PHYSICS OF THE SOLID STATE, 2011, 53 (05) : 978 - 984
  • [30] The transport properties in strongly correlated BaCo0.9Ni0.1S1.87
    Zhou, JS
    Zhu, WJ
    Goodenough, JB
    [J]. JOURNAL OF PHYSICS-CONDENSED MATTER, 2002, 14 (44) : 10699 - 10704
123