title: Static and Dynamical Properties of heavy actinide Monopnictides of Lutetium.
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.
authors.affiliation: Centre for Nano Science, Central University of Gujarat, Gandhinagar-382030, India.
authors.forename: Showkat H
authors.initials: SH
authors.lastname: Mir
authors.affiliation: School of Chemical Sciences, Central University of Gujarat, Gandhinagar-382030, India.
authors.forename: Prakash C
authors.initials: PC
authors.lastname: Jha
authors.affiliation: Condensed Matter Theory Group, Department of Physics and Astronomy, Box 516, Uppsala University, S-75120 Uppsala, Sweden.
authors.forename: M S
authors.initials: MS
authors.lastname: Islam
authors.affiliation: Condensed Matter Theory Group, Department of Physics and Astronomy, Box 516, Uppsala University, S-75120 Uppsala, Sweden.
authors.forename: Amitava
authors.initials: A
authors.lastname: Banerjee
authors.affiliation: Condensed Matter Theory Group, Department of Physics and Astronomy, Box 516, Uppsala University, S-75120 Uppsala, Sweden.
authors.forename: Wei
authors.initials: W
authors.lastname: Luo
authors.affiliation: Department of Physics, Maharaja Krishnakumarsinhji Bhavnagar University, Bhavnagar, 364001, India.
authors.forename: Shweta D
authors.initials: SD
authors.lastname: Dabhi
authors.affiliation: Department of Physics, Faculty of Science, The Maharaja Sayajirao University of Baroda, Vadodara, 390002, India.
authors.forename: Prafulla K
authors.initials: PK
authors.lastname: Jha
authors.affiliation: Condensed Matter Theory Group, Department of Physics and Astronomy, Box 516, Uppsala University, S-75120 Uppsala, Sweden.
authors.forename: R
authors.initials: R
authors.lastname: Ahuja