Abstract
In the present study, the structural properties, electronic, elastic, and thermodynamic properties of Co4B6O13、Co2B2O5、Co3(BO3)2、Co(BO2)2, and CoB4O7 materials were calculated by adopting first-principles calculation method based on density functional theory. The simulated lattice constant is compliant with the existing experimental data well. The formation energy, Gibbs free energy, and phonon dispersion curves show that the B–Co–O materials are thermodynamically stable. The results show that the mechanical properties of CoB4O7 material is excellent, while the mechanical properties of Co2B2O5 material is the weakest. The CoB4O7 material has higher Debye temperature and constant volume heat capacity, and the thermodynamic stability of Co3(BO3)2 is the best. By analyzing band structure and electronic density of states, Co2B2O5 and Co3(BO3)2 materials are conductors, Co4B6O13, Co(BO2)2 and CoB4O7 materials belong to P-type semiconductors. Through electronic density of states analysis and Hirshfeld analysis, they indicated that five B–Co–O materials exhibit ferromagnetic.
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Disclaimer: 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.