Structural Properties and Phase Transition of Lithium/Copper Oxides, Depending on CuxLi2-xO (x=0, 1, 2) System - Ab Initio Study

H. Rekab-Djabria, b, S. Daoudc, M.M. Abdus Salamd, S. Louhibi-Faslaa aLaboratory of Micro and Nanophysics (LaMiN), National Polytechnic School Oran, ENPO-MA, BP 1523, El M'Naouer, 31000, Oran, Algeria bFaculty of Nature and Life Sciences and Earth Sciences, Akli Mohand-Oulhadj University, 10000, Bouira, Algeria cLaboratory of Materials and Electronic Systems, Mohamed El Bachir El Ibrahimi University of Bordj Bou Arreridj, Bordj Bou Arreridj, 34000, Algeria dDepartment of Applied Physics, Tafila Technical University, Tafila 66110, Jordan

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Structural properties of CuxLi2-xO (x=0, 1, 2) system at ambient conditions were presented together with phase transition under high pressure from a cubic cuprite-type (C3) to an antifluorite-type (C1) structure of Cu2O compound (x=2). The calculations were performed using the full potential linear muffin-tin orbitals approach based on the density functional theory. For the exchange-correlation potential term, we applied the local density approximation. For both the C1 and C3 phases, the lattice constants versus copper concentration (x) were found to deviate slightly from the linear relationship of Vegard's law. It was found that the phase transition from the C3 to the C1 structure for the Cu2O compound occurs at 82 GPa.

DOI:10.12693/APhysPolA.140.34 topics: antifluorite (C1) structure, cuprite (C3) structure, structural phase transition, FP-LMTO method