Structural phase transition induced by pressure in the ordered alloy FeRh

被引：6
|
作者：
Rajagopalan, M [1 ]
机构：
[1] Max Planck Inst Festkorperforsch, D-70589 Stuttgart, Germany
[2] Anna Univ, Dept Phys, Madras 600025, Tamil Nadu, India
来源：
INTERNATIONAL JOURNAL OF MODERN PHYSICS B | 2005年 / 19卷 / 21期
关键词：
electronic structure; anti-ferromagnetic state; structural phase transition; density of states; TB-LMTO method;
D O I：
10.1142/S0217979205032164
中图分类号：
O59 [应用物理学];
学科分类号：
摘要：
First-principles density functional calculation of the total energy as a function of volume has been performed by the TB-LMTO approach for the ordered alloy FeRh in the antiferromagnetic state. We find that FeRh undergoes a structural phase transition from NaCl-type to tetragonal-type structure around 20.3 GPa which is in best agreement with the recent experimental observation. The calculations show that the energy of the antiferromagnetic ground state is lower than the one for the ferromagnetic state at ambient conditions.
引用
收藏
页码：3389 / 3395
页数：7
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