skip to main content

Title: Exchange interaction in hexagonal MnRhP from first-principles studies

Electronic structure and magnetic properties for MnRhP have been studied from a first-principles density functional calculation. The calculated lattice constants, a = 6.228 Å and c = 3.571 Å, are in good agreement with the experimental values of a = 6.223 Å and c = 3.585 Å. The calculated moment of Mn is 3.1 μ{sub B}/atom, resulting in a total moment of 3.0 μ{sub B}/atom due to small moments induced at Rh and P sites. The magnetic moment of Mn decreases with unit cell size. The exchange interactions are dominated by positive Mn-Mn exchange coupling (J{sub Mn−Mn}), implying a stable ferromagnetic ordering in Mn sublattice. In particular, J{sub Mn−Mn} shows a maximum value (1.5 mRy) at the the optimized unit cell size. The structural distortion or unit cell size change will affect J{sub Mn−Mn}, which is intimately related to the magneto-elastic and magneto-caloric effect.
Authors:
; ;  [1] ;  [2] ;  [3]
  1. Department of Physics, University of Texas at Arlington, Arlington, Texas 76019 (United States)
  2. College of Material Science and Engineering, Beijing University of Technology, 100022 Beijing (China)
  3. Centre for the Physics of Materials and Department of Physics, McGill University, Montreal, Quebec H3A 2T8 (Canada)
Publication Date:
OSTI Identifier:
22273913
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Applied Physics; Journal Volume: 115; Journal Issue: 17; Conference: 55. annual conference on magnetism and magnetic materials, Atlanta, GA (United States), 14-18 Nov 2010; Other Information: (c) 2014 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; COUPLING; CRYSTAL LATTICES; DENSITY FUNCTIONAL METHOD; ELECTRONIC STRUCTURE; EXCHANGE INTERACTIONS; LATTICE PARAMETERS; MAGNETIC MOMENTS; MAGNETIC PROPERTIES; MANGANESE COMPOUNDS; RHODIUM PHOSPHIDES