CHARGE-TRANSFER AND BONDING IN METALLIC OXIDES

被引:34
作者
STREITZ, FH [1 ]
MINTMIRE, JW [1 ]
机构
[1] USN,RES LAB,RES LAB,WASHINGTON,DC 20375
关键词
INTERFACES; METAL OXIDES; BONDING; CHARGE TRANSFER; TITANIUM DIOXIDE;
D O I
10.1163/156856194X00483
中图分类号
TQ [化学工业];
学科分类号
0817 ;
摘要
We discuss the development of interaction potentials which explicitly allow for charge transfer in metallic oxides. The charge transfer is calculated self-consistently using a charge equilibration approach, which allows the amount of charge transferred to respond to the electrostatic environment. We model the metal-metal, metal-oxygen, and oxygen-oxygen interactions with Rydberg function pair potentials. By fitting the Rydberg potential parameters to the elastic and structural constants of the material, we arrive at an efficient model for the simulation of metallic oxides. We demonstrate the applicability of the model by describing some preliminary results on the rutile phase of titanium dioxide.
引用
收藏
页码:853 / 864
页数:12
相关论文
共 41 条
[1]   EMPIRICAL CHEMICAL PSEUDOPOTENTIAL THEORY OF MOLECULAR AND METALLIC BONDING [J].
ABELL, GC .
PHYSICAL REVIEW B, 1985, 31 (10) :6184-6196
[2]   RUTILE - NORMAL PROBABILITY PLOT ANALYSIS AND ACCURATE MEASUREMENT OF CRYSTAL STRUCTURE [J].
ABRAHAMS, SC ;
BERNSTEI.JL .
JOURNAL OF CHEMICAL PHYSICS, 1971, 55 (07) :3206-&
[3]   MOLECULAR-DYNAMICS SIMULATIONS OF THE EFFECT OF ADSORPTION ON SIO2 SURFACES [J].
ATHANASOPOULOS, DC ;
GAROFALINI, SH .
JOURNAL OF CHEMICAL PHYSICS, 1992, 97 (05) :3775-3780
[4]   MODIFIED EMBEDDED-ATOM POTENTIALS FOR CUBIC MATERIALS AND IMPURITIES [J].
BASKES, MI .
PHYSICAL REVIEW B, 1992, 46 (05) :2727-2742
[5]   EMPIRICAL POTENTIAL FOR HYDROCARBONS FOR USE IN SIMULATING THE CHEMICAL VAPOR-DEPOSITION OF DIAMOND FILMS [J].
BRENNER, DW .
PHYSICAL REVIEW B, 1990, 42 (15) :9458-9471
[6]   GENERALIZED EMBEDDED-ATOM FORMAT FOR SEMICONDUCTORS [J].
CARLSSON, AE ;
FEDDERS, PA ;
MYLES, CW .
PHYSICAL REVIEW B, 1990, 41 (02) :1247-1250
[7]   DEFECT ENERGETICS IN ALPHA-AL2O3 AND RUTILE TIO2 [J].
CATLOW, CRA ;
JAMES, R ;
MACKRODT, WC ;
STEWART, RF .
PHYSICAL REVIEW B, 1982, 25 (02) :1006-1026
[8]   EMBEDDED-ATOM METHOD - DERIVATION AND APPLICATION TO IMPURITIES, SURFACES, AND OTHER DEFECTS IN METALS [J].
DAW, MS ;
BASKES, MI .
PHYSICAL REVIEW B, 1984, 29 (12) :6443-6453
[9]   SEMIEMPIRICAL, QUANTUM-MECHANICAL CALCULATION OF HYDROGEN EMBRITTLEMENT IN METALS [J].
DAW, MS ;
BASKES, MI .
PHYSICAL REVIEW LETTERS, 1983, 50 (17) :1285-1288
[10]   SIMULATION OF ELECTROSTATIC SYSTEMS IN PERIODIC BOUNDARY-CONDITIONS .1. LATTICE SUMS AND DIELECTRIC-CONSTANTS [J].
DELEEUW, SW ;
PERRAM, JW ;
SMITH, ER .
PROCEEDINGS OF THE ROYAL SOCIETY OF LONDON SERIES A-MATHEMATICAL PHYSICAL AND ENGINEERING SCIENCES, 1980, 373 (1752) :27-56