Title | Static and Dynamical Properties of heavy actinide Monopnictides of Lutetium. |
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Authors | Mir, S.H.; Jha, P.C.; Islam, M.S.; Banarjee, A.; Luo, W.; Dabhi, S.D.; Jha, P.K.; Ahuja, R. |
Journal | Sci Rep |
DOI | 10.1038/srep29309 |
Abstract |
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. |
Static and Dynamical Properties of heavy actinide Monopnictides of Lutetium.