Electronic structure of antiferromagnetic PbCrO3 (001) surfaces


YILDIRIM H. , AĞDUK S. , GÖKOĞLU G.

JOURNAL OF ALLOYS AND COMPOUNDS, cilt.509, ss.9284-9288, 2011 (SCI İndekslerine Giren Dergi) identifier identifier

  • Cilt numarası: 509 Konu: 38
  • Basım Tarihi: 2011
  • Doi Numarası: 10.1016/j.jallcom.2011.06.096
  • Dergi Adı: JOURNAL OF ALLOYS AND COMPOUNDS
  • Sayfa Sayıları: ss.9284-9288

Özet

Surfaces of cubic perovksite PbCrO3 in (0 0 1) plane are investigated through density functional theory. The plane wave pseudopotential method is applied with generalized gradient approximation scheme. Hubbard U correction (GGA + U) is included in all calculations in order to simulate on-site Coulomb interactions between Cr-d states. Two types of terminations, namely, PbO-and CrO2-terminations are considered in construction of the surfaces. Surfaces of both terminations show convergence at 9-layer slab geometry. The density of states calculations on the converged slab geometry yield a metallic behavior for both PbO-and CrO2-terminations. Both metal atoms, Pb and Cr, in the uppermost layer of the respective terminations, have inward atomic relaxations much larger in magnitude than the oxygen atoms of the respective layer. However, Cr atoms which are labeled as up and down according to their spin orientation show different relaxations. The interlayer distance between the uppermost layer and the first one next to it decreases in both PbO- and CrO2-terminated surface geometries. The calculations of the relative movement of the oxygen atom with respect to the Pb or Cr atom in each terminations give a positive rumpling in the uppermost layer. (C) 2011 Elsevier B.V. All rights reserved.