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Title: A site-selective antiferromagnetic ground state in layered pnictide-oxide BaTi{sub 2}As{sub 2}O

The electronic and magnetic properties of BaTi{sub 2}As{sub 2}O have been investigated using both the first-principles and analytical methods. The full-potential linearized augmented plane-wave calculations show that the most stable state is a site-selective antiferromagnetic (AFM) metal with a 2×1×1 magnetic unit cell containing two nonmagnetic Ti atoms and two other Ti atoms with antiparallel moments. Further analysis to Fermi surface and spin susceptibility shows that the site-selective AFM ground state is driven by the Fermi surface nesting and the Coulomb correlation. Meanwhile, the charge density distribution remains uniform, suggesting that the phase transition at 200 K in experiment is a spin-density-wave transition.
Authors:
;  [1] ;  [2] ; ; ;  [1] ;  [3]
  1. Key Laboratory of Materials Physics, Institute of Solid State Physics, Chinese Academy of Sciences, P. O. Box 1129, Hefei 230031 (China)
  2. (China)
  3. Beijing Computational Science Research Center, Beijing 100084 (China)
Publication Date:
OSTI Identifier:
22273793
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; ANTIFERROMAGNETISM; ARSENIC OXIDES; ATOMIC FORCE MICROSCOPY; ATOMS; BARIUM COMPOUNDS; CHARGE DENSITY; CORRELATIONS; FERMI LEVEL; GROUND STATES; MAGNETIC PROPERTIES; PHASE TRANSFORMATIONS; POTENTIALS; SPIN; TITANIUM COMPOUNDS; WAVE PROPAGATION