Electronic structure of new superconductor La0.5T0.5OBiS2: DFT study

被引：8

作者：

Benayad, N. ^{[1
]}

Djermouni, M. ^{[1
]}

Zaoui, A. ^{[1
]}

机构：

[1] Djilali Liabes Univ Sidi Bel Abbes, Modeling & Simulat Mat Sci Lab LMSSM, Sidi Bel Abbes 22000, Algeria

来源：

COMPUTATIONAL CONDENSED MATTER | 2014年 / 1卷

关键词：

Electronic structure; Hydrostatic pressure; Electron doping; Fermi surface; DFT;

D O I：

10.1016/j.cocom.2014.10.002

中图分类号：

O469 [凝聚态物理学];

学科分类号：

070205 ;

摘要：

We studied from first-principles the recently discovered BiS2-layered superconductor La0.5Th0.5OBiS2 and compared with LaO0.5Th0.5BiS2. Firstly, we have performed a global geometry optimization in order to predict an accurate ground state. In contract to the parent semiconductor LaOBiS2 and according to other recent works, the band structure of both materials presents superconducting behavior, four bands of Bi-6p orbitals that cross a Fermi-level. Additionally, the systematic study of the electronic properties as a function of pressure shows the same behavior in both materials "Enhancement of superconductivity T-C", where the Fermi-level is shifted upward and the Fermi surface presents a similar dispersion. These similarities between tetravalent cation electron-doped via Th+4 substitution for La+3 (La0.5Th0.5OBiS2), and monovalent anion electron-doped via F- substitution for O2- (LaO0.5Th0.5BiS2) may predict the same electronic properties. (C) 2014 The Authors. Published by Elsevier B.V.

引用

页码：19 / 25

页数：7

共 57 条

[1] Superconductivity of MgB2: Covalent bonds driven metallic [J].

An, J.M., 2001, American Institute of Physics Inc. (86)

[2] Appearance of superconductivity in layered LaO0.5F0.5BiS2 [J].

Awana, V. P. S. ;

Kumar, Anuj ;

Jha, Rajveer ;

Singh, Shiva Kumar ;

Pal, Anand ;

Shruti ;

Saha, J. ;

Patnaik, S. .

SOLID STATE COMMUNICATIONS, 2013, 157 :21-23

[3] POSSIBLE HIGH-TC SUPERCONDUCTIVITY IN THE BA-LA-CU-O SYSTEM [J].

BEDNORZ, JG ;

MULLER, KA .

ZEITSCHRIFT FUR PHYSIK B-CONDENSED MATTER, 1986, 64 (02) :189-193

[4]

Blaha P., 2001, AUGMENTED PLANE WAVE

[5] The role of the interlayer state in the electronic structure of superconducting graphite intercalated compounds [J].

Csányi, G ;

Littlewood, PB ;

Nevidomskyy, AH ;

Pickard, CJ ;

Simons, BD .

NATURE PHYSICS, 2005, 1 (01) :42-45

[6] Magnetism and its microscopic origin in iron-based high-temperature superconductors [J].

Dai, Pengcheng ;

Hu, Jiangping ;

Dagotto, Elbio .

NATURE PHYSICS, 2012, 8 (10) :709-718

[7] Evolution of superconductivity in LaO1-xFxBiS2 prepared by high-pressure technique [J].

Deguchi, K. ;

Mizuguchi, Y. ;

Demura, S. ;

Hara, H. ;

Watanabe, T. ;

Denholme, S. J. ;

Fujioka, M. ;

Okazaki, H. ;

Ozaki, T. ;

Takeya, H. ;

Yamaguchi, T. ;

Miura, O. ;

Takano, Y. .

EPL, 2013, 101 (01)

[8] New Member of BiS2-Based Superconductor NdO1-xFxBiS2 [J].

Demura, Satoshi ;

Mizuguchi, Yoshikazu ;

Deguchi, Keita ;

Okazaki, Hiroyuki ;

Hara, Hiroshi ;

Watanabe, Tohru ;

Denholme, Saleem James ;

Fujioka, Masaya ;

Ozaki, Toshinori ;

Fujihisa, Hiroshi ;

Gotoh, Yoshito ;

Miura, Osuke ;

Yamaguchi, Takahide ;

Takeya, Hiroyuki ;

Takano, Yoshihiko .

JOURNAL OF THE PHYSICAL SOCIETY OF JAPAN, 2013, 82 (03)

[9] Superconducting properties of MgB2 from first principles -: art. no. 037004 [J].

Floris, A ;

Profeta, G ;

Lathiotakis, NN ;

Lüders, M ;

Marques, MAL ;

Franchini, C ;

Gross, EKU ;

Continenza, A ;

Massidda, S .

PHYSICAL REVIEW LETTERS, 2005, 94 (03)

[10] The virtual matter laboratory [J].

Gillan, MJ .

CONTEMPORARY PHYSICS, 1997, 38 (02) :115-130

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