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

来源：

JOURNAL OF ALLOYS AND COMPOUNDS | 2016年 / 689卷

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

页码：1083 / 1087

页数：5