Describing surfaces

Semi-infinite versus thin film approaches

P. Weinberger, A. Vernes, L. Szunyogh, J. Zabloudil

Research output: Contribution to journalArticle

3 Citations (Scopus)

Abstract

In theoretical studies of the electronic structure and magnetic properties of solids with a surface thin film concepts as well as approaches based on semi-infinite geometries are used leading very often to quite similar results, but also sometimes substantial disagreement can be found in the literature. Furthermore, since usually different computational schemes are applied a direct comparison between the two basic concepts seems to be out of reach. By discussing the boundary conditions inherent to these two concepts and by making use of a model that combines on equal footing both aspects the main similarities but also differences can be pointed out. This model is applied to free and magnetically coated surfaces of fcc Cu(100) and fcc Pt(111) as well as to a free surface of bcc Fe(100). It is shown that local quantities such as surface spin and orbital moments can be determined equally well using either of the two concepts while the very details of the corresponding Friedel oscillations generally are much less compatible. In particular, for the magnetic anisotropy energy of magnetic overlayers on highly polarizable nonmagnetic substrates or of free surfaces of magnetic solids the conceptual differences become apparent.

Original languageEnglish
Article number075430
JournalPhysical Review B - Condensed Matter and Materials Physics
Volume80
Issue number7
DOIs
Publication statusPublished - 2009

Fingerprint

Thin films
thin films
Magnetic anisotropy
Electronic structure
Magnetic properties
Boundary conditions
boundary conditions
electronic structure
magnetic properties
moments
orbitals
oscillations
anisotropy
Geometry
Substrates
geometry
energy

ASJC Scopus subject areas

  • Condensed Matter Physics
  • Electronic, Optical and Magnetic Materials

Cite this

Describing surfaces : Semi-infinite versus thin film approaches. / Weinberger, P.; Vernes, A.; Szunyogh, L.; Zabloudil, J.

In: Physical Review B - Condensed Matter and Materials Physics, Vol. 80, No. 7, 075430, 2009.

Research output: Contribution to journalArticle

@article{50cc4cb0c9ef4d5580665582f9a0d819,
title = "Describing surfaces: Semi-infinite versus thin film approaches",
abstract = "In theoretical studies of the electronic structure and magnetic properties of solids with a surface thin film concepts as well as approaches based on semi-infinite geometries are used leading very often to quite similar results, but also sometimes substantial disagreement can be found in the literature. Furthermore, since usually different computational schemes are applied a direct comparison between the two basic concepts seems to be out of reach. By discussing the boundary conditions inherent to these two concepts and by making use of a model that combines on equal footing both aspects the main similarities but also differences can be pointed out. This model is applied to free and magnetically coated surfaces of fcc Cu(100) and fcc Pt(111) as well as to a free surface of bcc Fe(100). It is shown that local quantities such as surface spin and orbital moments can be determined equally well using either of the two concepts while the very details of the corresponding Friedel oscillations generally are much less compatible. In particular, for the magnetic anisotropy energy of magnetic overlayers on highly polarizable nonmagnetic substrates or of free surfaces of magnetic solids the conceptual differences become apparent.",
author = "P. Weinberger and A. Vernes and L. Szunyogh and J. Zabloudil",
year = "2009",
doi = "10.1103/PhysRevB.80.075430",
language = "English",
volume = "80",
journal = "Physical Review B-Condensed Matter",
issn = "0163-1829",
publisher = "American Physical Society",
number = "7",

}

TY - JOUR

T1 - Describing surfaces

T2 - Semi-infinite versus thin film approaches

AU - Weinberger, P.

AU - Vernes, A.

AU - Szunyogh, L.

AU - Zabloudil, J.

PY - 2009

Y1 - 2009

N2 - In theoretical studies of the electronic structure and magnetic properties of solids with a surface thin film concepts as well as approaches based on semi-infinite geometries are used leading very often to quite similar results, but also sometimes substantial disagreement can be found in the literature. Furthermore, since usually different computational schemes are applied a direct comparison between the two basic concepts seems to be out of reach. By discussing the boundary conditions inherent to these two concepts and by making use of a model that combines on equal footing both aspects the main similarities but also differences can be pointed out. This model is applied to free and magnetically coated surfaces of fcc Cu(100) and fcc Pt(111) as well as to a free surface of bcc Fe(100). It is shown that local quantities such as surface spin and orbital moments can be determined equally well using either of the two concepts while the very details of the corresponding Friedel oscillations generally are much less compatible. In particular, for the magnetic anisotropy energy of magnetic overlayers on highly polarizable nonmagnetic substrates or of free surfaces of magnetic solids the conceptual differences become apparent.

AB - In theoretical studies of the electronic structure and magnetic properties of solids with a surface thin film concepts as well as approaches based on semi-infinite geometries are used leading very often to quite similar results, but also sometimes substantial disagreement can be found in the literature. Furthermore, since usually different computational schemes are applied a direct comparison between the two basic concepts seems to be out of reach. By discussing the boundary conditions inherent to these two concepts and by making use of a model that combines on equal footing both aspects the main similarities but also differences can be pointed out. This model is applied to free and magnetically coated surfaces of fcc Cu(100) and fcc Pt(111) as well as to a free surface of bcc Fe(100). It is shown that local quantities such as surface spin and orbital moments can be determined equally well using either of the two concepts while the very details of the corresponding Friedel oscillations generally are much less compatible. In particular, for the magnetic anisotropy energy of magnetic overlayers on highly polarizable nonmagnetic substrates or of free surfaces of magnetic solids the conceptual differences become apparent.

UR - http://www.scopus.com/inward/record.url?scp=70349133109&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=70349133109&partnerID=8YFLogxK

U2 - 10.1103/PhysRevB.80.075430

DO - 10.1103/PhysRevB.80.075430

M3 - Article

VL - 80

JO - Physical Review B-Condensed Matter

JF - Physical Review B-Condensed Matter

SN - 0163-1829

IS - 7

M1 - 075430

ER -