Role of the electronic structure in the morphotropic phase boundary of TbxDy1-xCo2 studied by first-principle calculation

被引:9
作者
Zhang, Dongyan [1 ]
Ma, Xiaohua [1 ]
Yang, Sen [2 ]
Song, Xiaoping [2 ]
机构
[1] Xidian Univ, Sch Adv Mat & Nanotechnol, State Key Discipline Lab Wide Bandgap Semicond Te, Xian 710126, Peoples R China
[2] Xi An Jiao Tong Univ, MOE Key Lab Nonequilibrium Synth & Modulat Conden, Xian 710049, Peoples R China
基金
美国国家科学基金会;
关键词
TbxDy1-xCo2; Morphotropic phase boundary; First-principle calculation; MAGNETIC-PROPERTIES; DENSITY; RFE2; RCO2;
D O I
10.1016/j.jallcom.2016.08.034
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
Physically parallel to ferroelectric morphotropic phase boundary, a phase boundary separating two ferromagnetic phases of different crystallographic symmetries was experimentally found in TbxDy1-xCo2 via high-resolution synchrotron X-ray diffraction. However, lack of the theoretical support makes the morphotropic phase boundary in ferromagnetic system debatable. Here, a first-principle calculation was employed to investigate the electronic structure variation during the morphotropic phase transition in TbxDy1-xCo2. It offers a theoretical basis for the ferromagnetic phase of different crystallographic symmetries in TbxDy1-xCo2. It also provides an explanation for why morphotropic phase boundary occurs in TbxDy1-xCo2 alloys and offers a serviceable method to search for the morphotropic phase boundary phenomena in other alloys via computational rather than experimental method. (C) 2016 Published by Elsevier B.V.
引用
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页码:1083 / 1087
页数:5
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