Journal of Superconductivity and Novel Magnetism

, Volume 26, Issue 8, pp 2573–2583 | Cite as

GGA and GGA+U Description of Structural, Magnetic, and Elastic Properties of Rh2MnZ (Z=Ge, Sn, and Pb)

Review Paper
First Online:
Received:
Accepted:

Abstract

Structural, magnetic, electronic, and elastic properties of Rh2MnGe, Rh2MnSn, and Rh2MnPb Heusler compounds have been calculated using full potential linearized augmented-plane wave plus local orbitals (FP-L/APW+lo) method based on the spin density functional theory, within the generalized gradient approximation (GGA) and (GGA+U) (U is the Hubbard correction). Results are given for the lattice parameters, bulk moduli, spin magnetic moments and elastic constants. We have derived the bulk and the shear moduli, Young’s and Poisson’s ratio for Rh2MnZ (Z=Ge, Sn, and Pb). The elastic modulus of Rh2MnGe is predicted to be the highest. Also, we have estimated the Debye temperatures from the average sound velocity. We discuss the electronic structures, total and partial densities of states and local moments and we investigate the pressure effect on the elastic properties by calculating the elastic constants at various volumes.

Keywords

DFT Heusler compounds Magnetic properties Elastic constants 

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Copyright information

© Springer Science+Business Media New York 2012

Authors and Affiliations

  1. 1.Laboratoire de Modélisation et de Simulation en Sciences des Matériaux Département de PhysiqueUniversité Djillali LiabèsSidi Bel-AbbesAlgérie
  2. 2.Faculté des SciencesUniversité Djillali LiabesSidi Bel AbbesAlgérie

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