Surface relaxation of the (1010) face of wurtzite CdS

Tapio T. Rantala; Tuomo S. Rantala; Vilho Lantto; Juha Vaara

doi:10.1016/0039-6028(95)01094-7

Surface relaxation of the (1010) face of wurtzite CdS

Tapio T. Rantala
, Tuomo S. Rantala
, Vilho Lantto
, Juha Vaara

Research output: Contribution to journal › Article › Scientific › peer-review

15 Citations (Scopus)

Abstract

Atomic geometry and electronic density of states of the wurtzite CdS (1010) cleavage surface have been calculated. Calculations were carried out with two different self-consistent ab initio LDA methods leading to similar results. Surface relaxation is found to be strong: cations relax towards bulk and anions outwards from the surface. This is in accordance with experimental observations and other published calculations.

Original language	English
Pages (from-to)	77-82
Number of pages	6
Journal	Surcface Science
Volume	352-354
DOIs	https://doi.org/10.1016/0039-6028(95)01094-7
Publication status	Published - 15 May 1996
Externally published	Yes
Publication type	A1 Journal article-refereed

Keywords

Cadmium sulphide
Density-functional calculation
Semiconducting surfaces
Single crystal surfaces
Surface electronic phenomena
Surface relaxation and reconstruction

ASJC Scopus subject areas

Physical and Theoretical Chemistry
Condensed Matter Physics
Surfaces and Interfaces

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10.1016/0039-6028(95)01094-7

Cite this

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title = "Surface relaxation of the (1010) face of wurtzite CdS",

abstract = "Atomic geometry and electronic density of states of the wurtzite CdS (1010) cleavage surface have been calculated. Calculations were carried out with two different self-consistent ab initio LDA methods leading to similar results. Surface relaxation is found to be strong: cations relax towards bulk and anions outwards from the surface. This is in accordance with experimental observations and other published calculations.",

keywords = "Cadmium sulphide, Density-functional calculation, Semiconducting surfaces, Single crystal surfaces, Surface electronic phenomena, Surface relaxation and reconstruction",

author = "Rantala, \{Tapio T.\} and Rantala, \{Tuomo S.\} and Vilho Lantto and Juha Vaara",

year = "1996",

month = may,

day = "15",

doi = "10.1016/0039-6028(95)01094-7",

language = "English",

volume = "352-354",

pages = "77--82",

journal = "Surcface Science",

issn = "0039-6028",

publisher = "Elsevier B.V.",

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TY - JOUR

T1 - Surface relaxation of the (1010) face of wurtzite CdS

AU - Rantala, Tapio T.

AU - Rantala, Tuomo S.

AU - Lantto, Vilho

AU - Vaara, Juha

PY - 1996/5/15

Y1 - 1996/5/15

N2 - Atomic geometry and electronic density of states of the wurtzite CdS (1010) cleavage surface have been calculated. Calculations were carried out with two different self-consistent ab initio LDA methods leading to similar results. Surface relaxation is found to be strong: cations relax towards bulk and anions outwards from the surface. This is in accordance with experimental observations and other published calculations.

AB - Atomic geometry and electronic density of states of the wurtzite CdS (1010) cleavage surface have been calculated. Calculations were carried out with two different self-consistent ab initio LDA methods leading to similar results. Surface relaxation is found to be strong: cations relax towards bulk and anions outwards from the surface. This is in accordance with experimental observations and other published calculations.

KW - Cadmium sulphide

KW - Density-functional calculation

KW - Semiconducting surfaces

KW - Single crystal surfaces

KW - Surface electronic phenomena

KW - Surface relaxation and reconstruction

U2 - 10.1016/0039-6028(95)01094-7

DO - 10.1016/0039-6028(95)01094-7

M3 - Article

AN - SCOPUS:0030147848

SN - 0039-6028

VL - 352-354

SP - 77

EP - 82

JO - Surcface Science

JF - Surcface Science

ER -

Surface relaxation of the (1010) face of wurtzite CdS

Abstract

Keywords

ASJC Scopus subject areas

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