Electronic structure of antiferromagnetic PbCrO3 (001) surfaces

被引:5
作者
Yildirim, Hasan [1 ]
Agduk, Savas [1 ]
Gokoglu, Gokhan [1 ]
机构
[1] Karabuk Univ, Dept Phys, TR-78050 Karabuk, Turkey
关键词
Oxide materials; Atomic scale structure; Electronic properties; Computer simulations; SRTIO3; SURFACES; AB-INITIO; PEROVSKITE; PBTIO3; OXIDE; TRANSITION; BATIO3;
D O I
10.1016/j.jallcom.2011.06.096
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
摘要
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.
引用
收藏
页码:9284 / 9288
页数:5
相关论文
共 30 条
[1]   On the structure and microstructure of "PbCrO3'' [J].
Arevalo-Lopez, Angel M. ;
Alario-Franco, Miguel A. .
JOURNAL OF SOLID STATE CHEMISTRY, 2007, 180 (11) :3271-3279
[2]   Electron energy loss spectroscopy in ACrO3 (A = Ca, Sr and Pb) perovskites [J].
Arevalo-Lopez, Angel M. ;
Castillo-Martinez, Elizabeth ;
Alario-Franco, Miguel A. .
JOURNAL OF PHYSICS-CONDENSED MATTER, 2008, 20 (50)
[3]   Antiferromagnetism and Spin Reorientation in "PbCrO3" [J].
Arevalo-Lopez, Angel M. ;
Dos Santos-Garcia, Antonio J. ;
Alario-Franco, Miguel A. .
INORGANIC CHEMISTRY, 2009, 48 (12) :5434-5438
[4]   Surface properties of alkaline earth metal oxides [J].
Broqvist, P ;
Grönbeck, H ;
Panas, I .
SURFACE SCIENCE, 2004, 554 (2-3) :262-271
[5]   STUDY ON PBCRO3 PEROVSKITE [J].
CHAMBERLAND, BL ;
MOELLER, CW .
JOURNAL OF SOLID STATE CHEMISTRY, 1972, 5 (01) :39-+
[6]   ITERATIVE CALCULATION OF A FEW OF LOWEST EIGENVALUES AND CORRESPONDING EIGENVECTORS OF LARGE REAL-SYMMETRIC MATRICES [J].
DAVIDSON, ER .
JOURNAL OF COMPUTATIONAL PHYSICS, 1975, 17 (01) :87-94
[7]   HIGH-PRESSURE SYNTHESIS OF PBCRO3 [J].
DEVRIES, RC ;
ROTH, WL .
JOURNAL OF THE AMERICAN CERAMIC SOCIETY, 1968, 51 (02) :72-&
[8]   Electron-energy-loss spectra and the structural stability of nickel oxide: An LSDA+U study [J].
Dudarev, SL ;
Botton, GA ;
Savrasov, SY ;
Humphreys, CJ ;
Sutton, AP .
PHYSICAL REVIEW B, 1998, 57 (03) :1505-1509
[9]   First-principles calculations of the atomic and electronic structure of SrZrO3 and PbZrO3 (001) and (011) surfaces [J].
Eglitis, R. I. ;
Rohlfing, M. .
JOURNAL OF PHYSICS-CONDENSED MATTER, 2010, 22 (41)
[10]   QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials [J].
Giannozzi, Paolo ;
Baroni, Stefano ;
Bonini, Nicola ;
Calandra, Matteo ;
Car, Roberto ;
Cavazzoni, Carlo ;
Ceresoli, Davide ;
Chiarotti, Guido L. ;
Cococcioni, Matteo ;
Dabo, Ismaila ;
Dal Corso, Andrea ;
de Gironcoli, Stefano ;
Fabris, Stefano ;
Fratesi, Guido ;
Gebauer, Ralph ;
Gerstmann, Uwe ;
Gougoussis, Christos ;
Kokalj, Anton ;
Lazzeri, Michele ;
Martin-Samos, Layla ;
Marzari, Nicola ;
Mauri, Francesco ;
Mazzarello, Riccardo ;
Paolini, Stefano ;
Pasquarello, Alfredo ;
Paulatto, Lorenzo ;
Sbraccia, Carlo ;
Scandolo, Sandro ;
Sclauzero, Gabriele ;
Seitsonen, Ari P. ;
Smogunov, Alexander ;
Umari, Paolo ;
Wentzcovitch, Renata M. .
JOURNAL OF PHYSICS-CONDENSED MATTER, 2009, 21 (39)