Density functional study of structural and phase stabilities for RMn2 laves phases (R = Sc, Y, Lu, Ti, Zr, Hf)

被引：18

作者：

Chen, XQ

Wolf, W

Podloucky, R

Rogl, P

机构：

[1] Univ Vienna, Inst Phys Chem, A-1090 Vienna, Austria

[2] Mat Design sarl, F-72000 Le Mans, France

[3] Univ Vienna, Inst Chem Phys, A-1090 Vienna, Austria

来源：

JOURNAL OF ALLOYS AND COMPOUNDS | 2004年 / 383卷 / 1-2期

关键词：

density functional theory; Laves phases; formation energy; phase stability; magnetic ordering;

D O I：

10.1016/j.jallcom.2004.04.066

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：

A density functional ab initio method was applied to study the energies of formation, structural stabilities and magnetic ordering Of RMn2 Laves phases (R = Sc, Y, Lu, Ti, Zr, Hf). The calculated energies of formation are in agreement with available reliable experimental data. YMn2 is found to be strongly magnetic in accordance to experiment. Also for R = Sc, Lu, Zr, Hf we predict ordered magnetic ground state phases at low temperatures which were not found experimentally so far. (C) 2004 Elsevier B.V. All rights reserved.

引用

页码：228 / 231

页数：4

共 24 条

[1] HELIMAGNETISM IN THE CUBIC LAVES PHASE YMN2 [J].