论文标题
晶格动力学，机械性能，电子结构和等值季节性旋转合金（z = al，si）的磁性特性和磁性。
Lattice Dynamics, Mechanical Properties, Electronic Structure and Magnetic Properties of Equiatomic Quaternary Heusler Alloys CrTiCoZ (Z =Al,Si) using first principles calculations
论文作者
论文摘要
进行第一原理计算以研究crticoz（z = al/si）新型四氢螺旋藻合金的热力学稳定性，动力学，机械，电子和磁性。 Y型III原子构型被认为是两种化合物的最稳定结构。两种化合物的熔融温度分别高达2142 K和2420 K，分别用于crticoal和Crticosi。使用GGA-PBE方法计算的电子结构计算显示了循环的半金属行为。旋转通道的直接带隙为0.15 eV，而旋转通道则是金属的，使得crticoal crticoal呈半金属铁磁铁，具有100％自旋极化，可观的磁矩为-2 Bohr Magnetons。 crticoal的居里温度远高于室温（385k），而crticosi的温度则低于室温（203K）。
First principles calculations are performed to investigate the thermodynamical stability, dynamical, mechanical, electronic and magnetic properties of CrTiCoZ (Z= Al/Si) novel quaternary Heusler alloys. Y-type III atomic configuration is found to be the most stable structure for both compounds. The melting temperatures of both compounds are as high as 2142 K and 2420 K for CrTiCoAl and CrTiCoSi, respectively. The electronic structure calculations using GGA-PBE approach show a half metallic behavior of CrTiCoAl. The spin-down channel exhibits a direct band gap of 0.15 eV, whereas the spin-up channel is metallic making CrTiCoAl a half metallic ferromagnet with 100% spin polarization and an appreciable magnetic moment of -2 Bohr Magnetons. The Curie temperature of CrTiCoAl is well above the room temperature (385K), whereas that of CrTiCoSi is below the room temperature (203K).
