First principles study of structural,electronic, elastic and magnetic properties of gadolinium hydride system GdHx (x=1, 2, 3) |
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| Affiliation: | 1. Department of Physics, N.M.S.S.V.N College, Madurai 625019, Tamil Nadu, India;2. Department of Physics and Nanotechnology, SRM University, Chennai 603203, Tamil Nadu, India;1. Dumlupinar University, Department of Materials Science and Engineering, Evliya Celebi Campus, 43100 Kütahya,Turkey;2. Dokuz Eylul University, Department of Metallurgical and Materials Engineering, Tinaztepe Campus, 35160 Buca, Izmir, Turkey;3. Dokuz Eylul University, Center for Fabrication and Applications of Electronic Materials, Tinaztepe Campus, 35160 Buca, Izmir, Turkey;1. Physics Department, Sciences Faculty for Girls, King Abdulaziz University, Jeddah, Saudi Arabia;2. Department of Physics, Arab-American University, Jenin, West Bank, Palestine;3. Group of Physics, Faculty of Engineering, Atilim University, 06836 Ankara, Turkey;1. LATSI Laboratory, Faculty of Technology, University Blida 1, Algeria;2. Institut d׳Electronique, de Microélectronique et de Nanotechnologie (IEMN), UMR 8520, Universitédes Sciences et Technologies de Lille 1, Avenue Poincaré, CS60069, 59652 Villeneuve d׳Ascq, France |
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| Abstract: | The structural, electronic, elastic and magnetic properties of gadolinium and its hydrides GdHx (x=1, 2, 3) are investigated by using Vienna ab-initio simulation package with the generalized gradient approximation parameterized by Perdew, Burke and Ernzerhof (GGA-PBE) plus a Hubbard parameter (GGA-PBE+U) in order to include the strong Coulomb correlation between localized Gd 4f electrons. At ambient pressure all the hydrides are stable in the ferromagnetic state. The calculated lattice parameters are in good agreement with the experimental results. The bulk modulus is found to decrease with the increase in the hydrogen content for the gadolinium hydrides. A pressure-induced structural phase transition is predicted to occur from cubic to hexagonal phase in GdH and GdH2 and from hexagonal to cubic phase in GdH3. The electronic structure reveals that mono and di-hydrides are metallic, whereas trihydride is half-metallic at normal pressure. On further increasing the pressure, a half-metallic to metallic transition is also observed in GdH3. The calculated magnetic moment values of GdHx (x=1, 2, 3) are in accord with the experimental values. |
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| Keywords: | Ab-initio calculations Electronic structure Structural phase transition Magnetic properties Elastic properties |
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