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

JOURNAL OF ALLOYS AND COMPOUNDS

卷:689

Article

Zhang, Dongyan¹  Ma, Xiaohua¹  Yang, Sen²  Song, Xiaoping² 

[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

关键词: TbxDy1-xCo2;    Morphotropic phase boundary;    First-principle calculation;   

DOI  :  10.1016/j.jallcom.2016.08.034

来源: Elsevier

【 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.

【 授权许可】

Free