Static and Dynamical Properties of heavy actinide Monopnictides of Lutetium
2016 (English)In: Scientific Reports, ISSN 2045-2322, E-ISSN 2045-2322, Vol. 6, 29309Article in journal (Refereed) PublishedText
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 ,  and  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
Condensed Matter Physics
IdentifiersURN: urn:nbn:se:uu:diva-300039DOI: 10.1038/srep29309ISI: 000379141800001PubMedID: 27384709OAI: oai:DiVA.org:uu-300039DiVA: diva2:950781