| Autor: |
Rahaman MM; Department of Materials Science and Engineering, University of Rajshahi, Rajshahi 6205, Bangladesh., Hossain KM; Department of Materials Science and Engineering, University of Rajshahi, Rajshahi 6205, Bangladesh., Rubel MHK; Department of Materials Science and Engineering, University of Rajshahi, Rajshahi 6205, Bangladesh., Islam AKMA; Department of Physics, University of Rajshahi, Rajshahi 6205, Bangladesh.; International Islamic University Chittagong, Kumira, Chittagong 4318, Bangladesh., Kojima S; Graduate School of Pure and Applied Sciences, University of Tsukuba, Tsukuba, Ibaraki 305-8573, Japan. |
| Jazyk: |
angličtina |
| Zdroj: |
ACS omega [ACS Omega] 2022 Jun 09; Vol. 7 (24), pp. 20914-20926. Date of Electronic Publication: 2022 Jun 09 (Print Publication: 2022). |
| DOI: |
10.1021/acsomega.2c01630 |
| Abstrakt: |
The effects of alkaline-earth metals on electronic, optical, thermodynamic, and physical properties of ferromagnetic AVO 3 (A = Ba, Sr, Ca, and Mg) have been investigated by first-principles calculations within the GGA+ U formalism based on density functional theory. The optimized structural parameters are in good agreement with the available experimental results that evaluate the reliability of our calculations. The cell and mechanical stability is discussed using the formation energy and Born stability criteria, respectively. The mechanical behaviors of AVO 3 are discussed on the basis of the results of elastic constants, elastic moduli, Peierls stress, and Vickers hardness. The nature of the ductile-brittle transition of AVO 3 compounds was confirmed by the values of Pugh's ratio, Poisson's ratio, and Cauchy pressure. The electronic band structures, as well as density of states, reveal the half-metallic behavior of BaVO 3 and SrVO 3 . However, CaVO 3 and MgVO 3 exhibit spin-gapless and magnetic semiconductor characteristics, respectively. The microscopic origin of the transition from the half-metallic to semiconductor nature of AVO 3 is rationalized using electronic properties. The presence of covalent, ionic, and metallic bonds in AVO 3 compounds is found by the analysis of bonding properties. The single-band nature of half-metallic AVO 3 is seen by observing hole-like Fermi surfaces in this study. Furthermore, the various thermodynamic and optical properties are calculated and analyzed. The refractive index suggests that AVO 3 could be a potential candidate for applications to high-density optical data storage devices.
Competing Interests: The authors declare no competing financial interest.
(© 2022 The Authors. Published by American Chemical Society.) |
| Databáze: |
MEDLINE |
| Externí odkaz: |
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