Table of Contents
ISRN Condensed Matter Physics
Volume 2014, Article ID 763401, 7 pages
Research Article

Theoretical Investigations of Structural Phase Transitions and Magnetic, Electronic and Thermal Properties of DyNi: Under High Pressures and Temperatures

School of Studies in Physics, Jiwaji University, Gwalior 474 011, India

Received 9 September 2013; Accepted 17 December 2013; Published 4 February 2014

Academic Editors: H.-D. Yang and A. D. Zaikin

Copyright © 2014 Pooja Rana and U. P. Verma. This is an open access article distributed under the Creative Commons Attribution License, which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.


Present work is influenced by the requirement of investigation of rare earth intermetallics due to the nonavailability of theoretical details and least information from experimental results. An attempt has been made to analyse the structural, electronic, magnetic and thermal properties of DyNi using full potential linear augmented plane wave method based on density functional theory. DyNi differs from other members of lanthanides nickelates as in ground state it crystallizes in FeB phase rather than orthorhombic CrB structure. The equilibrium lattice constant, bulk modulus, and pressure derivative of bulk modulus are presented in four polymorphs (FeB, CrB, CsCl and NaCl) of DyNi. At equilibrium the cell volume of DyNi for FeB structure has been calculated as 1098.16 Bohr3 which is comparable well with the experimental value 1074.75 Bohr3. The electronic band structure has been presented for FeB phase. The results for thermal properties, namely, thermal expansion coefficient, Gruneisen parameter, specific heat and Debye temperature at higher pressure and temperatures have been reported. The magnetic moments at equilibrium lattice constants have also been tabulated as the rare earth ions associated with large magnetic moments increase their utility in industrial field for the fabrication of electronic devices due to their magnetocaloric effect used in magnetic refrigeration.