Structural, electronic, elastic properties and chemical bonding in LaNi2P2 and LaNi2Ge2 from first principles

被引：11

作者：

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

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

机构：

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

来源：

INTERMETALLICS | 2012年 / 26卷

关键词：

Intermetallics; miscellaneous; Elastic properties; Electronic structure of metals and alloys; Thermal properties; Ab initio calculations; HIGH-TEMPERATURE SUPERCONDUCTIVITY; LANTHANOID-NICKEL-PHOSPHIDES; BAND-STRUCTURE; RARE-EARTH;

D O I：

10.1016/j.intermet.2012.03.004

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

By means of first-principles calculations, we have systematically studied the structural, elastic, electronic, and thermodynamic properties of two related layered 122-type intermetallics: tetragonal LaNi2P2 and LaNi2Ge2. The optimized lattice constants, cell volumes, electronic bands, Fermi surface topology, and densities of states were obtained and analyzed. We found that the bonding picture in the examined phases is of a complex anisotropic character and can be described as a mixture of metallic, ionic, and covalent contributions. We predicted that LaNi2P2, and LaNi2Ge2 are mechanically stable and relatively soft materials with high compressibility and rather small hardness. Both phases will exhibit comparable elastic anisotropy and behave in a brittle manner. Sound velocities, Debye temperatures, and heat capacity C-p(T) were evaluated for LaNi2P2 and LaNi2Ge2 in the low-temperature limit, and are in reasonable agreement with available experiments. (C) 2012 Elsevier Ltd. All rights reserved.

引用

页码：1 / 7

页数：7

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