AB-INITIO CALCULATION OF THE PHONON-DISPERSION IN BULK INP AND IN THE INP(110) SURFACE

被引：46
作者：
FRITSCH, J
PAVONE, P
SCHRODER, U
机构：
[1] Institut für Theoretische Physik, Universität Regensburg
来源：
PHYSICAL REVIEW B | 1995年 / 52卷 / 15期
关键词：
D O I：
10.1103/PhysRevB.52.11326
中图分类号：
T [工业技术];
学科分类号：
08 ;
摘要：
An ab initio linear-response approach based on the density-functional theory has been used to investigate the dynamics of bulk InP and of the InP(110) surface. The plane-wave pseudopotential method together with the slab supercell description for the surface have been employed in order to determine the complete bulk phonon spectrum, the atomic geometry of the InP(110) surface, and the surface phonon dispersion in a consistent formalism. The calculated structural and dynamical properties of both the bulk and the surface compare very well with all available experimental data. Furthermore, we examine the influence of the structural details of InP(110) on the surface vibrational features. Our ab initio results indicate the fingerprints of the relaxation geometry in the surface phonon dispersion.
引用
收藏
页码：11326 / 11334
页数：9
相关论文
共 42 条
[31]   SELF-INTERACTION CORRECTION TO DENSITY-FUNCTIONAL APPROXIMATIONS FOR MANY-ELECTRON SYSTEMS [J].
PERDEW, JP ;
ZUNGER, A .
PHYSICAL REVIEW B, 1981, 23 (10) :5048-5079
[32]  
PLETL T, COMMUNICATION
[33]   HYDROGEN INTERACTION WITH SEMICONDUCTOR SURFACES [J].
SCHAEFER, JA .
SURFACE SCIENCE, 1986, 178 (1-3) :90-100
[34]   SEMICONDUCTOR SURFACE AND INTERFACE DYNAMICS FROM TIGHT-BINDING MOLECULAR-DYNAMICS SIMULATIONS [J].
SCHENTER, GK ;
LAFEMINA, JP .
JOURNAL OF VACUUM SCIENCE & TECHNOLOGY A-VACUUM SURFACES AND FILMS, 1992, 10 (04) :2429-2435
[35]  
TROMMER R, 1980, PHYS REV B, V31, P4896
[36]   EFFICIENT PSEUDOPOTENTIALS FOR PLANE-WAVE CALCULATIONS [J].
TROULLIER, N ;
MARTINS, JL .
PHYSICAL REVIEW B, 1991, 43 (03) :1993-2006
[37]   GEOMETRY AND ELECTRONIC BAND-STRUCTURE OF AN ORDERED MONOLAYER DEPOSITION OF BI ON III-V(110) SEMICONDUCTOR SURFACES [J].
UMERSKI, A ;
SRIVASTAVA, GP .
PHYSICAL REVIEW B, 1995, 51 (04) :2334-2346
[38]   TOTAL ENERGIES OF DIAMOND (111) SURFACE RECONSTRUCTIONS BY A LINEAR COMBINATION OF ATOMIC ORBITALS METHOD [J].
VANDERBILT, D ;
LOUIE, SG .
PHYSICAL REVIEW B, 1984, 30 (10) :6118-6130
[39]  
WANG JQ, 1991, PHYS LETT A, V155, P506
[40]   ROTATIONAL SURFACE PHONONS ON (110) CLEAVAGE SURFACES OF ZINCBLENDE-STRUCTURE COMPOUND SEMICONDUCTORS [J].
WANG, YR ;
DUKE, CB .
SURFACE SCIENCE, 1988, 205 (1-2) :L755-L759
12345