期刊
JOURNAL OF ALLOYS AND COMPOUNDS
卷 583, 期 -, 页码 100-105出版社
ELSEVIER SCIENCE SA
DOI: 10.1016/j.jallcom.2013.08.118
关键词
BaZn2As2; Polymorphs; Structural; Elastic; Electronic properties; First-principles calculations
资金
- RFBR [11-03-00052]
- Program for Basic Research of the Ural Branch, Russian Academy of Sciences [12-T-3-1003]
Very recently, on the example of hole-and spin-doped BaZn2As2, quite an unexpected area of potential applications of 122-like phases was proposed as a promising platform for searching the new diluted magnetic semiconductors (DMSs) (2013; K. Zhao, et al, Nature Commun. 4: 1442). Herein, by means of the firstprinciples calculations, we have examined in detail the basic structural, elastic, electronic properties and the peculiarities of the inter-atomic bonding in a and b polymorphs of 122-like BaZn2As2 - a parent phase of the new DMSs. Our characterization of these materials covers the optimized structural parameters, the main elastic parameters (elastic constants, bulk, shear, and Young's moduli, Poisson's ratio, anisotropy indexes, and Pugh's criterion), as well as electronic bands and densities of electronic states. (C) 2013 Elsevier B.V. All rights reserved.
作者
我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。
推荐
暂无数据