A first-principles study of electronic structure, magnetism, response to pressure and tetragonal distortions of Ni2MnSi Heusler alloy
Heusler合金Ni2MnSi的电子结构、磁性、压力响应及四方变形的第一性原理研究

Crystal structure,magnetism,electronic structure,response to pressure and tetragonal distortions of stoichiometric Ni2MnSi were calculated by first-principles method based on the density functional theory within the projected augmented wave(PAW) appreach. The calculations show the contribution of the spin magnetic moments of Mn atom to the total moments is largest for Ni2MnSi. The low energy part of the total DOS is decided by Si-s-projected DOS,however,the high energy part of the total DOS is decided by th...