Prediction of a new transition metal oxide MgRhO3 with SrTiO3-type structure: Stability, structure and physical characteristics
| Autor: | Md. Zahidur Rahaman, Md. Atikur Rahman, Md. Abdur Razzaque Sarker |
|---|---|
| Rok vydání: | 2017 |
| Předmět: |
Materials science
Oxide General Physics and Astronomy Ionic bonding 02 engineering and technology 010402 general chemistry 021001 nanoscience & nanotechnology 01 natural sciences 0104 chemical sciences Crystal chemistry.chemical_compound Transition metal chemistry Chemical physics CASTEP Density of states 0210 nano-technology Electronic band structure Perovskite (structure) |
| Zdroj: | Chinese Journal of Physics. 55:1489-1494 |
| ISSN: | 0577-9073 |
| DOI: | 10.1016/j.cjph.2017.03.021 |
| Popis: | We have predicted a new crystal MgRhO 3 in the metal oxide family with a SrTiO 3 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 MgRhO 3 perovskite. The detailed study on the mechanical properties ensures the mechanical and dynamical stability of MgRhO 3 in nature. MgRhO 3 is ductile in manner and shows anisotropy characteristics. This new metal oxide exhibits metallic conductivity and complex bonding with covalent and ionic characteristics. |
| Databáze: | OpenAIRE |
| Externí odkaz: |
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