Ab Initio Study of Half-Heusler Compounds MnVZ (Z = P, As, Sb)

作者：Ahmad Rashid^*; Mehmood Nasir; Bukhari Sabira; Nafees Waqas; Arif Muhammad

来源：Journal of Superconductivity and Novel Magnetism, 2018, 31(8): 2617-2627.

DOI：10.1007/s10948-017-4500-z

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

Ab initio study of the half-Heusler compounds MnVZ (Z = P, As, Sb) is performed in the framework of Density Functional Theory (DFT). We have investigated their structural, elastic, mechanical, electronic, magnetic, and optical properties using the full potential linearly augmented plane wave (FP-LAPW) method. The compounds have stable structure with lattice constant in the range 4.90-5.75 . The correlation effects are incorporated by performing the GGA + U calculations. The compounds are ductile in nature as indicated by their elastic properties like Cauchy pressure (CP), Pugh's and Poisson's ratios. All the three compounds MnVZ (Z = P, As, Sb) are half-metals with small indirect band gaps in the spin-down channels of the values 0.74, 0.30, and 1.29 eV respectively at I" -X symmetry points. These compounds possess relatively small total magnetic moments of about ae 1 mu(B). The analysis of optical properties reveals that these compounds are more active at small and high energies and show negligible activity at intermediate energies.

• 出版日期2018-8