Structural, electronic, magnetic and elastic properties of tetragonal layered diselenide KCo2Se2 from first principles calculations

被引：19

作者：

Bannikov, V. V. ^{[1
]}

Shein, I. R. ^{[1
]}

Ivanovskii, A. L. ^{[1
]}

机构：

[1] Russian Acad Sci, Inst Solid State Chem, Ural Branch, Ekaterinburg 620990, Russia

来源：

PHYSICA B-CONDENSED MATTER | 2012年 / 407卷 / 02期

基金：

俄罗斯基础研究基金会;

关键词：

KCo2Se2; Structural; Electronic; Magnetic; Elastic properties; Ab initio calculations; TRANSITION;

D O I：

10.1016/j.physb.2011.10.046

中图分类号：

O469 [凝聚态物理学];

学科分类号：

070205 ;

摘要：

The structural, elastic, magnetic and electronic properties of the layered tetragonal phase KCO2Se2 have been examined in details by means of the first-principles calculations and analyzed in comparison with the isostructural KFe2Se2 as the parent phase for the newest group of ternary superconducting iron-chalcogenide materials. Our data show that KCO2Se2 should be characterized as a quasi-two-dimensional ferromagnetic metal with highly anisotropic inter-atomic bonding owing to mixed ionic, covalent, and metallic contributions inside [Co2Se2] blocks, and with ionic bonding between the adjacent [Co2Se2] blocks and K sheets. This material should behave in a brittle manner, adopt enhanced elastic anisotropy rather in compressibility than in shear, and should show very low hardness. (C) 2011 Elsevier B.V. All rights reserved.

引用

页码：271 / 275

页数：5

共 27 条

[1]

Bader R.F.W., 1990, ATOMS MOL THEORY INT

[2] FORMATION OF MAGNETIC-MOMENTS ON IRON IMPURITIES IN TRANSITION-METAL HOSTS [J].

BEUERLE, T ;

HUMMLER, K ;

ELSASSER, C ;

FAHNLE, M .

PHYSICAL REVIEW B, 1994, 49 (13) :8802-8810

[3]

Blaha P., 2019, An augmented plane wave+ local orbitals program for calculating crystal properties

[4]

Chung H, 1968, ANISOTROPY SINGLE CR

[5] Superconductivity in the iron selenide KxFe2Se2 (0 ≤x≤1.0) [J].

Guo, Jiangang ;

Jin, Shifeng ;

Wang, Gang ;

Wang, Shunchong ;

Zhu, Kaixing ;

Zhou, Tingting ;

He, Meng ;

Chen, Xiaolong .

PHYSICAL REVIEW B, 2010, 82 (18)

[6] Synthesis and design of superhard materials [J].

Haines, J ;

Léger, JM ;

Bocquillon, G .

ANNUAL REVIEW OF MATERIALS RESEARCH, 2001, 31 :1-23

[7] ANTIFERROMAGNETIC-TO-FERROMAGNETIC TRANSITION IN METALLIC TL1-XKXCO2SE2 (O-LESS-THAN-OR-EQUAL-TO-X-LESS-THAN-OR-EQUAL-TO-1.0) WITH THCR2SI2-TYPE STRUCTURE [J].

HUAN, G ;

GREENBLATT, M .

JOURNAL OF THE LESS-COMMON METALS, 1989, 156 :247-257

[8] New ternary ThCr2Si2-type iron-selenide superconducting materials: Synthesis, properties and simulations [J].

Ivanovskii, A. L. .

PHYSICA C-SUPERCONDUCTIVITY AND ITS APPLICATIONS, 2011, 471 (13-14) :409-427

[9] New high-temperature superconductors based on rare-earth and transition metal oxyarsenides and related phases: synthesis, properties, and simulations [J].

Ivanovskii, A. L. .

PHYSICS-USPEKHI, 2008, 51 (12) :1229-1260

[10] Correlation between hardness and elastic moduli of the covalent crystals [J].

Jiang, Xue ;

Zhao, Jijun ;

Jiang, Xin .

COMPUTATIONAL MATERIALS SCIENCE, 2011, 50 (07) :2287-2290

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