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Static and Dynamical Properties of heavy actinide Monopnictides of Lutetium
Cent Univ Gujarat, Ctr Nano Sci, Gandhinagar 382030, India..
Cent Univ Gujarat, Sch Chem Sci, Gandhinagar 382030, India..
Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
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2016 (English)In: Scientific Reports, ISSN 2045-2322, E-ISSN 2045-2322, Vol. 6, 29309Article in journal (Refereed) Published
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Abstract [en]

In this work, density functional theory within the framework of generalized gradient approximation has been used to investigate the structural, elastic, mechanical, and phonon properties of lutetium monopnictides in rock-salt crystal structure. The spin orbit coupling and Hubbard-U corrections are included to correctly predict the essential properties of these compounds. The elastic constants, Young's modulus E, Poisson's ratio v, shear modulus G, anisotropy factor A and Pugh's ratio are computed. We found that all lutetium monopnictides are anisotropic and show brittle character. From the wave velocities along [100], [110] and [111] directions, melting temperature of lutetium monopnictides are predicted. Dynamical stability of these monopnictides has been studied by density functional perturbation theory.

Place, publisher, year, edition, pages
2016. Vol. 6, 29309
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Condensed Matter Physics
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URN: urn:nbn:se:uu:diva-300039DOI: 10.1038/srep29309ISI: 000379141800001PubMedID: 27384709OAI: oai:DiVA.org:uu-300039DiVA: diva2:950781
Available from: 2016-08-02 Created: 2016-08-02 Last updated: 2017-11-28Bibliographically approved

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Islam, Muhammed ShafiqulBanarjee, AmitavaLuo, WeiAhuja, Rajeev

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