First‐Principles Investigation of Half‐metallic Ferromagnetism in V‐doped BeS, BeSe, and BeTe

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Elastıc, electronıc and thermodynamıc propertıes of rh3x ( x = zr, nb and ta) ıntermetallıc compounds

WOS: 000330643000005Structural, electronic, elastic and thermodynamic properties of Rh3X ( X = Zr, Nb, Ta) intermetallic compounds are investigated in the framework of density functional theory (DFT). The exchange-correlation (XC) potential is treated with the generalized gradient approximation (GGA) and local density approximation (LDA). The computed ground state properties agree well with the available theoretical and experimental values. The elastic constants are obtained by calculating the total energy versus volume conserving strains using Mehl model. The electronic and bonding properties are discussed from the calculations of band structures (BSs), densities of states and electron charge densities. The volume and bulk modulus at high pressure and temperature are investigated. Additionally, thermodynamic properties such as the heat capacity, thermal expansion and Debye temperature at high pressures and temperatures are also analyzed.Deanship of Scientific Research at King Saud University [RPG-VPP-088]The authors R. K., A. B., Z. A. A. and S. B. O acknowledge the financial support by the Deanship of Scientific Research at King Saud University for funding the work through the research group project No. RPG-VPP-088. The author A. Sayede thanks the Centre de Ressources Informatiques (CRI) of the University of Lille for providing the computational facilities