Structural and bonding properties of intermetallic compounds ARh2P2 (A = Ca, Sr, Ba)

被引：4
作者：
Banu, IBS [1 ]
Rajagopalan, M
Vaitheeswaran, G
机构：
[1] Crescent Engn Coll, Dept Phys, Chennai 600048, India
[2] Anna Univ, Dept Phys, Madras 600025, Tamil Nadu, India
来源：
SOLID STATE COMMUNICATIONS | 2000年 / 116卷 / 08期
关键词：
metals; electronic band structure; phase transitions;
D O I：
10.1016/S0038-1098(00)00358-6
中图分类号：
O469 [凝聚态物理学];
学科分类号：
070205 ;
摘要：
Self-consistent band structure calculations have been performed for tetragonal CaRh2P2, SrRh2P2 and BaRh2P2 compounds with a ThCr2Si2-type structure. The calculated ground-state properties of these compounds are in good agreement with experimental results. An analysis of the bonding situation in these compounds has been done in terms of the band structure and the electron charge density plots. The possibility of phase transitions in SrRh2P2 and BaRh2P2 has been studied from the occurrence of two total energy minima with respect to the cia ratio. (C) 2000 Published by Elsevier Science Ltd.
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收藏
页码：451 / 456
页数：6
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