Quantum-mechanical analysis of the equation of state of anatase TiO2 -: art. no. 184113

被引:58
作者
Calatayud, M [1 ]
Mori-Sánchez, P
Beltrán, A
Pendás, AM
Francisco, E
Andrés, J
Recio, JM
机构
[1] Univ Jaume 1, Dept Ciencies Expt, E-12080 Castellon de La Plana, Spain
[2] Univ Oviedo, Dept Quim Fis & Analit, E-33006 Oviedo, Spain
来源
PHYSICAL REVIEW B | 2001年 / 64卷 / 18期
关键词
D O I
10.1103/PhysRevB.64.184113
中图分类号
T [工业技术];
学科分类号
08 ;
摘要
Quantum-mechanical simulations have been performed to investigate pressure effects on the crystal geometry, chemical bonding, and the electronic structure of anatase TiO2. Total energy calculations are carried out using the density functional formalism under the nonlocal B3LYP approximation. The optimized unit cell equilibrium parameters and the bulk and linear compressibilities are determined to be in good agreement with recent experimental data. The topology of the electron density is examined by means of the atoms in molecules (AIM) theory. Computed AIM charges and topological properties of the bond critical points reveal a partially ionic behavior of the crystal that complements the description obtained from the band structure and the projected density of states analysis. A microscopic interpretation of the crystal response to hydrostatic pressure is given in terms of the elementary polyhedra and the AIM atomic volumes that fill the unit cell space.
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页数:9
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共 31 条
[1]   High-pressure polymorphs of anatase TiO2 [J].
Arlt, T ;
Bermejo, M ;
Blanco, MA ;
Gerward, L ;
Jiang, JZ ;
Olsen, JS ;
Recio, JM .
PHYSICAL REVIEW B, 2000, 61 (21) :14414-14419
[2]   Electronic and optical properties of anatase TiO2 [J].
Asahi, R ;
Taga, Y ;
Mannstadt, W ;
Freeman, AJ .
PHYSICAL REVIEW B, 2000, 61 (11) :7459-7465
[3]  
Bader RFW., 1990, ATOMS MOL
[4]   DENSITY-FUNCTIONAL THERMOCHEMISTRY .3. THE ROLE OF EXACT EXCHANGE [J].
BECKE, AD .
JOURNAL OF CHEMICAL PHYSICS, 1993, 98 (07) :5648-5652
[5]  
Bradley C. J., 1972, MATH THEORY SYMMETRY
[6]   OXYGEN 1S X-RAY-ABSORPTION OF TETRAVALENT TITANIUM-OXIDES - A COMPARISON WITH SINGLE-PARTICLE CALCULATIONS [J].
DEGROOT, FMF ;
FABER, J ;
MICHIELS, JJM ;
CZYZYK, MT ;
ABBATE, M ;
FUGGLE, JC .
PHYSICAL REVIEW B, 1993, 48 (04) :2074-2080
[7]   High-pressure structural phases of titanium dioxide [J].
Dewhurst, JK ;
Lowther, JE .
PHYSICAL REVIEW B, 1996, 54 (06) :R3673-R3675
[8]   THEORETICAL-ANALYSIS OF THE STRUCTURES OF TITANIUM-DIOXIDE CRYSTALS [J].
FAHMI, A ;
MINOT, C ;
SILVI, B ;
CAUSA, M .
PHYSICAL REVIEW B, 1993, 47 (18) :11717-11724
[9]   ELECTROCHEMICAL PHOTOLYSIS OF WATER AT A SEMICONDUCTOR ELECTRODE [J].
FUJISHIMA, A ;
HONDA, K .
NATURE, 1972, 238 (5358) :37-+
[10]  
GRATZEL M, 1992, COMMENTS INORG CHEM, V31, P567