title: Structural phase transition of SnSe under uniaxial stress and hydrostatic pressure: an ab initio study.
abstract: We study the structural behavior of SnSe under the hydrostatic pressure using a constant pressure ab initio technique. We find SnSe undergoes a structural second order phase transition from the orthorhombic (Pnma) structure to orthorhombic (Cmcm) structure in the constant pressure simulation at 7 GPa which is in good agreement with the recent experimental study. The Cmcm structure is fivefold coordinated. This phase transition is also analyzed from the total energy calculations. Besides, we study the behavior of SnSe under uniaxial stress.
authors.affiliation: Department of Physics, Faculty of Science, Cankiri Karatekin University, 18100 Cankiri, Turkey. salptekin@karatekin.edu.tr
authors.forename: Sebahaddin
authors.initials: S
authors.lastname: Alptekin
mesh_terms: D006874:Hydrostatic Pressure; D008968:Molecular Conformation; D056004:Molecular Dynamics Simulation; D044367:Phase Transition; D018036:Selenium Compounds / Q000737:chemistry*; D013314:Stress, Mechanical; D017971:Tin Compounds / Q000737:chemistry*
chemical_list: D018036:Selenium Compounds; D017971:Tin Compounds