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

• Published in: Journal of superconductivity and novel magnetism Vol. 26; no. 8; pp. 2573 - 2583
• Main Authors: Benkhelifa, F. Z., Lekhal, A., Méçabih, S.
• Format: Journal Article
• Language: English
• Published: Boston Springer US 01.08.2013; Springer
• Subjects: Characterization and Evaluation of Materials; Condensed Matter Physics; Condensed matter: electronic structure, electrical, magnetic, and optical properties; Condensed matter: structure, mechanical and thermal properties; Debye temperature; Elastic constants; Elasticity, elastic constants; Electron states; Electronics; Exact sciences and technology; Lead (metal); Magnetic Materials; Magnetic properties and materials; Magnetism; Mathematical analysis; Mechanical and acoustical properties of condensed matter; Mechanical properties of solids; Methods of electronic structure calculations; Orbitals; Physics; Physics and Astronomy; Review Paper; Shear; Strongly Correlated Systems; Superconductivity; Tin; Elastic constants; DFT; Heusler compounds; Magnetic properties; Elastic modulus; Shear modulus; Elasticity; Magnetic moments; Hubbard model; Spin density; Lattice parameters; APW calculations; Poisson ratio; Heusler alloys; Density functional method; Germanium; Generalized gradient approximation; Bulk modulus
• ISSN: 1557-1939; 1557-1947
• DOI: 10.1007/s10948-012-1815-7

Structural, magnetic, electronic, and elastic properties of Rh 2 MnGe, Rh 2 MnSn, and Rh 2 MnPb 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 Rh 2 MnZ (Z=Ge, Sn, and Pb). The elastic modulus of Rh 2 MnGe 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.