Prediction of a new transition metal oxide MgRhO3 with SrTiO3-type structure: Stability, structure and physical characteristics

摘要

We have predicted a new crystal MgRhO3 in the metal oxide family with a SrTiO3 type structure by performing ab-initio calculations implemented within the CASTEP code. This present study includes the structural parameters, band structure, density of states, bonding characteristics and elastic parameters of the MgRhO3 perovskite. The detailed study on the mechanical properties ensures the mechanical and dynamical stability of MgRhO3 in nature. MgRhO3 is ductile in manner and shows anisotropy characteristics. This new metal oxide exhibits metallic conductivity and complex bonding with covalent and ionic characteristics. (C) 2017 The Physical Society of the Republic of China (Taiwan). Published by Elsevier B.V. All rights reserved.