物理学报2011，Vol.60Issue(12)：545-549,5.
Heusler合金Mn2NiAl的电子结构和磁性对四方畸变的响应及其压力响应
Responses of electronic structure and magnetism to tetragonal distortion and their influence on pressure for the Heusler alloy Mn2 NiAl
摘要
Abstract
The change rules of electronic structure and magnetism in the process of transform from a cubic structure to a tetragonal structure and their responses to pressure for Hg2CuTi-type Mn2NiAl are studied by first principles method based on the density functional theory.The study shows that in the process of transform from a cubic austenite phase to a tetragonal martensite phase,the shift of the density of states of occupied state to ward lower energy in the martensitic phase results from the enhanced Ni-Mn（A） hybridization caused by a decrease in the Ni-Mn（A） distance,and it is the reason for the stabilization of the martensitic phase.In the process of transform from the austenite phase to the martensite phase,the bonding interaction becomes stronger,owing to energy band broadening,and it can improve the stabilization in the martensitic phase.In the process of tetragonal distortions,the change of total magnetic moment is determined by the change of magnetic moment of Ni atom.The bulk modulus at zero pressure of Mn2NiAl is calculated to be 125.69 GPa,so that we expect Mn2NiAl to be the more compressible material than the familiar Heusler alloys.关键词
第一性原理/电子结构/磁性/四方畸变Key words
first principles/electronic structure/magnetism/tetragonal distortion分类
化学化工引用本文复制引用
罗礼进,仲崇贵,方靖淮,赵永林,周朋霞,江学范..Heusler合金Mn2NiAl的电子结构和磁性对四方畸变的响应及其压力响应[J].物理学报,2011,60(12):545-549,5.基金项目
国家自然科学基金 （）
江苏省自然科学基金 （）
江苏省高等学校自然科学基金 （）
南通市应用研究计划（批准号：K2009058）资助的课题 （）
