A Density Functional Theory Investigations of Half-Heusler Compounds RhVZ (Z = P, As, Sb)

作者：Ahmad Rashid; Mehmood Nasir^*

来源：Journal of Superconductivity and Novel Magnetism, 2018, 31(5): 1577-1586.

DOI：10.1007/s10948-017-4370-4

• Half-Heusler compounds
• Half-metallic compounds
• Optical properties
• Electronic properties
• Magnetic properties
• Ferromagnetic materials

We have studied the half-Heusler compounds RhVZ (Z = P, As, Sb) using Density Functional Theory (DFT). The method of the Full Potential Linearly Augmented Plane Wave (FP-LAPW) is employed in the Wien2k package for calculation of structural, elastic, mechanical, electronic, magnetic, and optical properties. Lattice constants are found in the range 5.67 - 5.80 . Analysis of elastic properties shows that two of the compounds namely RhVP and RhVAs are ductile while RhVSb is brittle in nature. All three compounds are half-metals as revealed from the band structures and Density of States (DoS) calculations. In all of them, spin-down channels have the small band gaps, while spin-up channels are conducting. These compounds follow the Slater-Pauling 18 (M (T o t) = Z (T o t) - 18) electron rule with the total magnetic moments in the range 1 - 2 mu (B). Optical properties like dielectric function, refractive index, reflectivity, conductivity, and absorption coefficient are calculated and discussed.

• 出版日期2018-5