The pressure induced structural phase transformation of SmAs have been investigated using ab initio full-potential linear augmented plane wave plus local orbitals (FP-APW+lo) approach. The generalized gradient approximation is used for the exchange-correlation functional energy optimization to calculate the total energy. At ambient conditions SmAs stabilize in NaCl structure and undergoes first-order structural transition from Fm-3m to P4/mmm phase at 32.51 GPa which is in good agreement with the experimental value 32.1 GPa. The equilibrium lattice constants, bulk modulus and its pressure derivative and equation of state have also been computed. They are also in good agreement with measured data.

Topics
Exchange correlation functionals, Crystal lattices, Crystal structure, Phase transitions, Equations of state, Bulk modulus, Generalized gradient approximations, Public policy and governance
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© 2012 American Institute of Physics.
2012
American Institute of Physics
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