Open AccessStatic and Dynamical Properties of heavy actinide Monopnictides of Lutetium
Author(s) -
Showkat H. Mir,
Prakash C. Jha,
Md. Saiful Islam,
Amitava Banarjee,
Wei Luo,
Shweta D. Dabhi,
Prafulla K. Jha,
Rajeev Ahuja
Publication year - 2016
Publication title -
scientific reports
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.24
H-Index - 213
ISSN - 2045-2322
DOI - 10.1038/srep29309
Subject(s) - lutetium , anisotropy , condensed matter physics , density functional theory , shear modulus , phonon , bulk modulus , perturbation theory (quantum mechanics) , materials science , physics , chemistry , thermodynamics , computational chemistry , quantum mechanics , yttrium , metallurgy , oxide
In this work, density functional theory within the framework of generalized gradient approximation has been used to investigate the structural, elastic, mechanical, and phonon properties of lutetium monopnictides in rock-salt crystal structure. The spin orbit coupling and Hubbard-U corrections are included to correctly predict the essential properties of these compounds. The elastic constants, Young’s modulus E , Poisson’s ratio v , shear modulus G , anisotropy factor A and Pugh’s ratio are computed. We found that all lutetium monopnictides are anisotropic and show brittle character. From the wave velocities along [100], [110] and [111] directions, melting temperature of lutetium monopnictides are predicted. Dynamical stability of these monopnictides has been studied by density functional perturbation theory.