摘要:
运用基于密度泛函理论的第一性原理的方法,对Ga2基Heusler合金Ga2XCr (X = Mn, Fe, Co, Ni, Cu)的四方畸变、电子结构、磁性及声子谱特性进行了系统的研究.结果表明,在保持体积不变的四方畸变中,五种合金的磁矩主要由Cr元素提供； Ga2FeCr, Ga2CoCr和Ga2CuCr保持稳定的立方相,而在Ga2MnCr和Ga2NiCr中观察到能量更低的四方相,且其能量最低点对应的c/a分别位于1.28和1.11处,而对应的能量差?E 分别为?8.26 meV和?6.14 meV.电子结构显示, Ga2MnCr和Ga2NiCr的费米能级附近存在尖锐的电子态密度峰,导致3d电子能级杂化向宽能量范围扩展,以消除体系的高能量不稳态,这个过程导致结构转变的发生.基于适度的畸变度和能量差,本文认为Ga2 MnCr有存在铁磁马氏体相变的可能,其声学支虚频的出现,也进一步表明体系有声子模软化的行为.
Abstract:
In Ga2-based Heusler alloys Ga2XCr (X = Mn, Fe, Co, Ni, Cu) the tetragonal distortion, electronic structure, magnetism and phonon dispersion have been studied by first-principles calculations based on the density functional theory. The volume-conserving tetragonal distortions of the cubic Ga2XCr show that Cr atom makes the greatest contribution to the total magnetic moment. No martensitic transformation has been found in Ga2FeCr, Ga2CoCr and Ga2CuCr. For both Ga2MnCr and Ga2NiCr, the tetragonal phase is lower in energy as compared with the cubic phase. Ga2MnCr and Ga2NiCr have the lowest total energy at c/a=1.28 and 1.11, respectively. Correspondingly, the energy difference?E between the cubic and the tetragonal phase is?8.26 meV in Ga2MnCr and?6.14 meV in Ga2NiCr. For Ga2MnCr and Ga2NiCr, calculations of electronic structure and phonon dispersion reveal that a sharp peak near the Fermi level will lead to a structural instability by increasing the energy of the system, which can result in a broadening in the energy range due to hybridizations between 3d electrons as well as the potential structural transformation. With proper c/a and?E a potential tetragonal martensitic transformation can be expected in Ga2MnCr, the phonon dispersion of which further shows that the acoustic modes tend to be softened.
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