Abstract
The equilibrium crystal structure parameter and bulk modulus of the SrMoO3 perovskite has been calculated with ab-initio method based on density functional theory (DFT) using both local density approximation (LDA) and generalized gradient approximation (GGA). The corresponding total free energy along with its various components for SrMoO3 was obtained. The lattice parameter and bulk modulus calculated for SrMoO3 within LDA are 3.99 A and 143.025 GPa respectively whereas within GGA are 4.04 A and 146.14 GPa respectively, both agree well with the available experimental data. The total energy calculated within LDA and GGA is almost the same however lower results are obtained for GGA. All calculations have been carried out using ABINIT computer code.
Highlights
Crystal and electronic structures of solid materials are crucial to understand and improve properties
It is found that both generalized gradient approximation (GGA) and local density approximation (LDA) functionals lead to a reasonable description of the key parameters of the total energy of SrMoO3 perovskite
The calculated energies depend on both the accuracy of the potentials associated with the exchange correlation and non additive kinetic functionals as well as on these functionals themselves
Summary
Crystal and electronic structures of solid materials are crucial to understand and improve properties. 4d transition metal oxides (TMO) have attracted less attention because they had the crystalline defects and having more extended d-orbitals compared to 3d TMO. Numerous studies have shown that this is no longer the case for some promising TMO such as molybdates. These oxides are observed to exhibit unconventional superconductivity [1] and research is going on to understand the mechanism [2] of this new quantum order due to strong electron-electron interaction. Pseudo gap formation [3], metal-insulator transitions [4,5] and high-voltage applications are the other significant properties which draw a considerable attention to 4d TMO. Some related data were reported by daga et al [6]
Sign-in/Register to view highlights & summary Sign-in/Register to access full text options 
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callDisclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.
