Structural, magnetic, electronic, optical and mechanical properties of actinide perovskite oxides XAnO3 [X = Cs+, Ba2+; An = Np5+, Np4+]: GGA, GGA+U and GGA+U+mBJ investigations
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Published:2024-09
Issue:
Volume:131
Page:108815
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ISSN:1093-3263
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Container-title:Journal of Molecular Graphics and Modelling
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language:en
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Short-container-title:Journal of Molecular Graphics and Modelling
Author:
H.-E. M. Musa SaadORCID,
Alsobhi B.O.
Reference60 articles.
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2. Physical characteristics of crystal, magnetic and electronic structures of Ce3+-based cubic perovskites CeTmO3 [Tm3+ = Sc, Ti, V] investigated via the first-principles computational utilizing LDA, PBE-GGA and WC-GGA functionals;Saad H.-E;Indian J. Phys.,2023
3. Cubic PbGeO3 perovskite oxide: a compound with striking electronic, thermoelectric and optical properties, explored using DFT studies;Dey;Comput. Condens. Matter,2021
4. Thermoelectric and phononic properties of (Gd,Tb)MnO3 compounds: DFT calculations;Aliabad;J. Alloys Compd.,2017
5. Structural, magnetic, electronic and optical properties of cubic rare-earth vanadate perovskites PrVO3 and NdVO3: insights from GGA potentials;Saad H.-E;Indian J. Phys.,2022
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