Bonding and elastic properties of superconducting MgB2

被引：28

作者：

Osorio-Guillén, JM

Simak, SI

Wang, Y

Johansson, B

Ahuja, R

机构：

[1] Uppsala Univ, Dept Phys, Condensed Matter Theory Grp, S-75121 Uppsala, Sweden

[2] Chalmers Univ Technol, Dept Appl Phys, S-41296 Gothenburg, Sweden

[3] Univ Gothenburg, S-41296 Gothenburg, Sweden

[4] Royal Inst Technol, Dept Mat Sci & Engn, SE-10044 Stockholm, Sweden

来源：

SOLID STATE COMMUNICATIONS | 2002年 / 123卷 / 6-7期

关键词：

superconductors; crystal binding and equation of state; elasticity; mechanical properties;

D O I：

10.1016/S0038-1098(02)00306-X

中图分类号：

O469 [凝聚态物理学];

学科分类号：

070205 ;

摘要：

Bonding and elastic properties of the recently discovered superconductor MaB(2), have been studied from first-principles. Calculated lattice parameters. bulk modulus and its pressure derivative are in excellent agreement with the recently reported experimental data. Values of all independent elastic constants (c(11), c(12), c(13), c(33), and c(55)) as well as bulk moduli in the a and c directions (B-a and B-c, respectively) are predicted. Based on an analysis of the electron localization function we show that the bonding in the system is diverse and anisotropic. This explains the high anisotropy of the calculated elastic moduli, indicating that MgB2 should be rather brittle. (C) 2002 Elsevier Science Ltd. All rights reserved.

引用

页码：257 / 262

页数：6

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