Electronic Structure of B2‐NiTi and ‐PdTi
Electronic Structure of B2‐NiTi and ‐PdTi
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B2-NiTi 和-PdTi 的电子结构
DOI：
10.1002/bbpc.19920961120
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发表时间：
1992
期刊：
影响因子：
--
通讯作者：
A. Neckel
中科院分区：
文献类型：
--
作者：
G. Bihlmayer;R. Eibler;A. Neckel
用自洽线性增广平面波（LAPW）方法计算了B2相NiTi和PdTi的电子结构。比较了两种化合物的能带结构、局域态密度和电子密度，分析了它们之间的差异。计算的展宽态密度与实测的光电子能谱非常接近。精确计算的费米面和一些费米面相关的性质。我们调查的费米面的拓扑结构和计算的非相互作用的电子的广义磁化率，近似地，声子的动力学矩阵的电子-声子的贡献，为了估计嵌套区域上的电子-声子耦合的影响，从而建立这些化合物的电子结构和马氏体相变之间的关系。计算结果表明，PdTi的费米面中的“瓶颈”的出现可能是这两种合金的不同转变行为的原因。
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.