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Title: Structural and magnetic phase transition in samarium hydrogen system SmH{sub x} (x=1, 2, 3)

We report ab-initio calculations for the structural and magnetic phase transition of SmH{sub x} (x= 1, 2, 3) using the Vienna ab-initio simulation package (VASP). The non-spin polarized (NSP) and spin polarized (SP) calculations are performed for these hydrides at normal and high pressure. It is found that these compounds are stable in ferromagnetic state at normal pressure. The calculated lattice parameters and bulk modulus of these hydrides are in good agreement with the available experimental results. A pressure-induced structural phase transition from cubic to hexagonal phase in SmH and SmH{sub 2} and hexagonal to cubic phase in SmH{sub 3} is predicted. A pressure-induced ferromagnetic to nonmagnetic phase transition is observed in SmH, SmH{sub 2} and SmH{sub 3} at the pressures of 104 GPa, 76 GPa and 81 GPa respectively. Ferromagnetism is quenched in mono, di and tri hydrides at high pressures.
Authors:
; ;  [1] ;  [2]
  1. Department of Physics, N.M.S.S.V.N college, Madurai, Tamilnadu-625019 (India)
  2. Department of physics and Nanotechnology, SRM University, Chennai, Tamilnadu-603203 (India)
Publication Date:
OSTI Identifier:
22490188
Resource Type:
Journal Article
Resource Relation:
Journal Name: AIP Conference Proceedings; Journal Volume: 1665; Journal Issue: 1; Conference: 59. DAE solid state physics symposium 2014, Tamilnadu (India), 16-20 Dec 2014; Other Information: (c) 2015 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; COMPUTERIZED SIMULATION; CONCENTRATION RATIO; CUBIC LATTICES; FERROMAGNETISM; HEXAGONAL LATTICES; HYDROGEN; LATTICE PARAMETERS; PHASE TRANSFORMATIONS; PRESSURE DEPENDENCE; PRESSURE RANGE GIGA PA; SAMARIUM; SAMARIUM HYDRIDES; SPIN ORIENTATION; TEMPERATURE DEPENDENCE; V CODES