Electronic structure and physical properties of stable and metastable phases in YN: Density-functional theory calculations  

作　　者：GUAN PengFei WANG ChongYu YU Tao 

机构地区：[1]Central Iron and Steel Research Institute, Beijing 100081, China [2]Chinese Center of Advanced Science and Technology (World Laboratory), P.O. Box 8730, Beijing 100080, China [3]Department of Physics, Tsinghua University, Beijing 100084, China

出　　处：《Chinese Science Bulletin》2008年第20期3131-3137,共7页

基　　金：the National Basic Research Program of China (Grant No.2006CB605102)

摘　　要：Local density functional is investigated using the full-potential linearized augmented plane wave (FP-LAPW) method for YN in the hexagonal structure and the rocksalt structure and for hexagonal structures linking a layered hexagonal phase with wurtzite structure along a homogeneous strain transition path. It is found that the wurtzite YN is unstable and the layered hexagonal phase, labeled as ho, in which atoms are approximately fivefold coordinated, is metastable, and the rocksalt ScN is stable. The electronic structure, the physical properties of the intermediate structures and the energy band structure along the transition are presented. It is noticeable that the study of ScN provides an opportunity to apply this kind of material (in wurtzite[h]-derived phase).Local density functional is investigated using the full-potential linearized augmented plane wave （FP-LAPW） method for YN in the hexagonal structure and the rocksalt structure and for hexagonal structures linking a layered hexagonal phase with wurtzite structure along a homogeneous strain transition path. It is found that the wurtzite YN is unstable and the layered hexagonal phase, labeled as ho, in which atoms are approximately fivefold coordinated, is metastable, and the rocksalt ScN is stable. The electronic structure, the physical properties of the intermediate structures and the energy band structure along the transition are presented. It is noticeable that the study of ScN provides an opportunity to apply this kind of material （in wurtzite[h]-derived phase）.

关 键 词：氮化钇 稳定相 亚稳相 相变 电子结构 密度泛涵理论计算 

分 类 号：O641[理学—物理化学]