Supercell-zone folding transformation for bulk crystals and nanotubes

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Supercell-zone folding transformation for bulk crystals and nanotubes. / Evarestov, R. A.; Bandura, A. V.; Tupitsyn, I. I.

In: Theoretical Chemistry Accounts, Vol. 137, No. 2, 14, 11.01.2018.

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

BibTeX

@article{12d641e8c4604d29b185b4f5c967ea35,

title = "Supercell-zone folding transformation for bulk crystals and nanotubes",

abstract = "The analytical relation between k-points in the primitive-cell Brillouin zone and reduced supercell Brillouin zone is reported for supercell-zone-folding transformation. Examples are given for symmetry points of square and cubic simple, face-centered and body-centered lattices. The cyclic cluster symmetry is considered as a particular case of supercell-zone-folding transformation. The results of the first principles calculations of LiCl crystal in the supercell model as well as the symmetry of one-electron states are discussed using the supercell-zone-folding concept. The first principles calculations of copper impurity in LiCl crystal are made using different supercells. The site symmetry method is applied to find the space group representations induced by Cl p-states and copper d-states. The zone-folding transformation for the two-dimensional layer unit cell is considered in relation to the single wall nanotubes modeling. The results of zone-folding method application to electron states of WS2-based nanotubes and to phonon calculations of carbon and ZrS2-based nanotubes are presented and discussed.",

keywords = "Brillouin zone folding, Cyclic cluster, Defective crystals, Electronic bands, Nanotubes, Phonon frequencies, Special points, Symmetry analysis, Thermodynamic functions, Unit cell transformation, THERMODYNAMIC PROPERTIES, SPECIAL POINTS, SITE SYMMETRY APPROACH, LITHIUM-CHLORIDE CRYSTAL, AB-INITIO, SOLID-SOLUTIONS, SELF-INTERACTION-CORRECTION, LCAO CALCULATIONS, BRILLOUIN-ZONE, ELECTRONIC-STRUCTURE",

author = "Evarestov, {R. A.} and Bandura, {A. V.} and Tupitsyn, {I. I.}",

year = "2018",

month = jan,

day = "11",

doi = "10.1007/s00214-017-2190-z",

language = "English",

volume = "137",

journal = "Theoretical Chemistry Accounts",

issn = "1432-881X",

publisher = "Springer Nature",

number = "2",

}

RIS

TY - JOUR

T1 - Supercell-zone folding transformation for bulk crystals and nanotubes

AU - Evarestov, R. A.

AU - Bandura, A. V.

AU - Tupitsyn, I. I.

PY - 2018/1/11

Y1 - 2018/1/11

N2 - The analytical relation between k-points in the primitive-cell Brillouin zone and reduced supercell Brillouin zone is reported for supercell-zone-folding transformation. Examples are given for symmetry points of square and cubic simple, face-centered and body-centered lattices. The cyclic cluster symmetry is considered as a particular case of supercell-zone-folding transformation. The results of the first principles calculations of LiCl crystal in the supercell model as well as the symmetry of one-electron states are discussed using the supercell-zone-folding concept. The first principles calculations of copper impurity in LiCl crystal are made using different supercells. The site symmetry method is applied to find the space group representations induced by Cl p-states and copper d-states. The zone-folding transformation for the two-dimensional layer unit cell is considered in relation to the single wall nanotubes modeling. The results of zone-folding method application to electron states of WS2-based nanotubes and to phonon calculations of carbon and ZrS2-based nanotubes are presented and discussed.

AB - The analytical relation between k-points in the primitive-cell Brillouin zone and reduced supercell Brillouin zone is reported for supercell-zone-folding transformation. Examples are given for symmetry points of square and cubic simple, face-centered and body-centered lattices. The cyclic cluster symmetry is considered as a particular case of supercell-zone-folding transformation. The results of the first principles calculations of LiCl crystal in the supercell model as well as the symmetry of one-electron states are discussed using the supercell-zone-folding concept. The first principles calculations of copper impurity in LiCl crystal are made using different supercells. The site symmetry method is applied to find the space group representations induced by Cl p-states and copper d-states. The zone-folding transformation for the two-dimensional layer unit cell is considered in relation to the single wall nanotubes modeling. The results of zone-folding method application to electron states of WS2-based nanotubes and to phonon calculations of carbon and ZrS2-based nanotubes are presented and discussed.

KW - Brillouin zone folding

KW - Cyclic cluster

KW - Defective crystals

KW - Electronic bands

KW - Nanotubes

KW - Phonon frequencies

KW - Special points

KW - Symmetry analysis

KW - Thermodynamic functions

KW - Unit cell transformation

KW - THERMODYNAMIC PROPERTIES

KW - SPECIAL POINTS

KW - SITE SYMMETRY APPROACH

KW - LITHIUM-CHLORIDE CRYSTAL

KW - AB-INITIO

KW - SOLID-SOLUTIONS

KW - SELF-INTERACTION-CORRECTION

KW - LCAO CALCULATIONS

KW - BRILLOUIN-ZONE

KW - ELECTRONIC-STRUCTURE

UR - http://www.scopus.com/inward/record.url?scp=85040345021&partnerID=8YFLogxK

UR - http://www.mendeley.com/research/supercellzone-folding-transformation-bulk-crystals-nanotubes

U2 - 10.1007/s00214-017-2190-z

DO - 10.1007/s00214-017-2190-z

M3 - Article

AN - SCOPUS:85040345021

VL - 137

JO - Theoretical Chemistry Accounts

JF - Theoretical Chemistry Accounts

SN - 1432-881X

IS - 2

M1 - 14

ER -

ID: 13393757