Structural, elastic, electronic and optical properties of the cubic perovskite BiAlO3

被引:33
作者
Bouhemadou, A. [1 ]
Khenata, R. [2 ]
Djabi, F. [3 ]
机构
[1] Univ Setif, Fac Sci, Dept Phys, Setif 19000, Algeria
[2] Univ Mascara, Dept Phys, Mascara 27000, Algeria
[3] Univ Setif, Fac Med Sci, Dept Med, Setif 19000, Algeria
关键词
BiAlO3; PP-PW method; Elastic constants; Electronic properties; Optical properties; Chemical bonding; 1ST-PRINCIPLES; TRANSITION;
D O I
10.1016/j.solidstatesciences.2008.08.006
中图分类号
O61 [无机化学];
学科分类号
070301 ; 081704 ;
摘要
We report first-principles study of structural, elastic, electronic and optical properties of the cubic perovskite-type BiAlO3 using the pseudopotential plane waves method within the local density approximation. The calculated structural parameters are in good agreement with previous calculations. The elastic constants and their pressure dependence are calculated using the static finite strain technique. A linear pressure dependence of the elastic stiffness is found. Band structures show that BiAlO3 has an indirect band gap between the occupied O 2p and unoccupied Bi 6p states. The density of states and Mulliken charge populations analysis shows that AI-O and Bi-O bonds are covalent with a strong hybridization. The variation of the gap versus pressure is well fitted to a quadratic function and an indirect to direct band gap transition occurs at 15.5 GPa. Furthermore, in order to understand the optical properties of BiAlO3, the dielectric function, absorption coefficient, refractive index, extinction coefficient, optical reflectivity and electron energy loss are calculated for radiation up to 30 eV. (c) 2008 Elsevier Masson SAS. All rights reserved.
引用
收藏
页码:556 / 561
页数:6
相关论文
共 37 条
[1]   The physics of ferroelectric memories [J].
Auciello, O ;
Scott, JF ;
Ramesh, R .
PHYSICS TODAY, 1998, 51 (07) :22-27
[2]   Theoretical prediction of new high-performance lead-free piezoelectrics [J].
Baettig, P ;
Schelle, CF ;
LeSar, R ;
Waghmare, UV ;
Spaldin, NA .
CHEMISTRY OF MATERIALS, 2005, 17 (06) :1376-1380
[3]   SR1-XCAXTIO3 - AN XY QUANTUM FERROELECTRIC WITH TRANSITION TO RANDOMNESS [J].
BEDNORZ, JG ;
MULLER, KA .
PHYSICAL REVIEW LETTERS, 1984, 52 (25) :2289-2292
[4]   BiInO3:: A polar oxide with GdFeO3-type perovskite structure [J].
Belik, AA ;
Stefanovich, SY ;
Lazoryak, BI ;
Takayama-Muromachi, E .
CHEMISTRY OF MATERIALS, 2006, 18 (07) :1964-1968
[5]   BiSCO3:: Centrosymmetric BiMnO3-type oxide [J].
Belik, AA ;
Iikubo, S ;
Kodama, K ;
Igawa, N ;
Shamoto, S ;
Maie, M ;
Nagai, T ;
Matsui, Y ;
Stefanovich, SY ;
Lazoryak, BI ;
Takayama-Muromachi, E .
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 2006, 128 (03) :706-707
[6]   High-pressure synthesis, crystal structures, and properties of perovskite-like BiAlO3 and pyroxene-like BiGaO3 [J].
Belik, AA ;
Wuernisha, T ;
Kamiyama, T ;
Mori, K ;
Maie, M ;
Nagai, T ;
Matsui, Y ;
Takayama-Muromachi, E .
CHEMISTRY OF MATERIALS, 2006, 18 (01) :133-139
[7]   FINITE STRAIN ISOTHERM AND VELOCITIES FOR SINGLE-CRYSTAL AND POLYCRYSTALLINE NACL AT HIGH-PRESSURES AND 300-DEGREE-K [J].
BIRCH, F .
JOURNAL OF GEOPHYSICAL RESEARCH, 1978, 83 (NB3) :1257-1268
[8]   GROUND-STATE OF THE ELECTRON-GAS BY A STOCHASTIC METHOD [J].
CEPERLEY, DM ;
ALDER, BJ .
PHYSICAL REVIEW LETTERS, 1980, 45 (07) :566-569
[9]   ELECTRONIC TRANSPORT IN STRONTIUM TITANATE [J].
FREDERIKSE, HPR ;
THURBER, WR ;
HOSLER, WR .
PHYSICAL REVIEW, 1964, 134 (2A) :A442-+
[10]   ON SOME VARIATIONAL PRINCIPLES IN ANISOTROPIC AND NONHOMOGENEOUS ELASTICITY [J].
HASHIN, Z ;
SHTRIKMAN, S .
JOURNAL OF THE MECHANICS AND PHYSICS OF SOLIDS, 1962, 10 (04) :335-342