ELECTRONIC-STRUCTURE OF B2-NITI AND B2-PDTI

被引:14
作者
BIHLMAYER, G
EIBLER, R
NECKEL, A
机构
来源
BERICHTE DER BUNSEN-GESELLSCHAFT-PHYSICAL CHEMISTRY CHEMICAL PHYSICS | 1992年 / 96卷 / 11期
关键词
CHEMICAL BOND; ELECTRONIC STRUCTURE; FERMI SURFACE; PHASE TRANSITIONS; QUANTUM MECHANICS;
D O I
10.1002/bbpc.19920961120
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
The electronic structure of B2-phase NiTi and PdTi is determined by means of the self-consistent Linearized Augmented Plane Wave (LAPW) method. The bandstructures, local densities of states and electron densities for the two compounds are compared and the differences analyzed. The calculated broadened DOS show close resemblance with measured photoelectron spectra. Accurate calculations of the Fermi surface and some Fermi surface-related properties are also presented. We investigate the topology of the Fermi surface and calculate the generalized susceptibility of non-interacting electrons and, approximately, the electron-phonon contribution to the dynamical matrix of phonons, in order to estimate the influence of nesting regions on the electron-phonon coupling, thus establishing a relation between the electronic structure and the martensitic transformations of these compounds. The calculations suggest that the appearance of ''bottle-necks'' in the Fermi surface of PdTi may be responsible for the different transformational behaviour of these two alloys.
引用
收藏
页码:1626 / 1635
页数:10
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