Transferable pair potentials for CdS and ZnS crystals

Michael Grünwald; Alexey Zayak; Jeffrey B. Neaton; Phillip L. Geissler; Eran Rabani

doi:10.1063/1.4729468

Transferable pair potentials for CdS and ZnS crystals

Michael Grünwald^*, Alexey Zayak, Jeffrey B. Neaton, Phillip L. Geissler, Eran Rabani

^*Corresponding author for this work

School of Chemistry

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

52 Scopus citations

Abstract

A set of interatomic pair potentials is developed for CdS and ZnS crystals. We show that a simple energy function, which has been used to describe the properties of CdSe [E. Rabani, J. Chem. Phys. 116, 258 (2002)]10.1063/1.1424321, can be parametrized to accurately describe the lattice and elastic constants, and phonon dispersion relations of bulk CdS and ZnS in the wurtzite and rocksalt crystal structures. The predicted coexistence pressure of the wurtzite and rocksalt structures as well as the equation of state are in good agreement with experimental observations. These new pair potentials enable the study of a wide range of processes in bulk and nanocrystalline II-VI semiconductor materials.

Original language	English
Article number	234111
Journal	Journal of Chemical Physics
Volume	136
Issue number	23
DOIs	https://doi.org/10.1063/1.4729468
State	Published - 21 Jun 2012

Funding

Funders	Funder number
Miller Institute for Basic Research in Science at UC Berkeley
Basic Energy Sciences
FP7 Marie Curie IOF
Office of Science
Austrian Science Fund	J3106-N16, J 3106
U.S. Department of Energy	DE-AC02-05CH11231

Access to Document

10.1063/1.4729468

Cite this

@article{adadba51820b48b2887877df526e877d,

title = "Transferable pair potentials for CdS and ZnS crystals",

abstract = "A set of interatomic pair potentials is developed for CdS and ZnS crystals. We show that a simple energy function, which has been used to describe the properties of CdSe [E. Rabani, J. Chem. Phys. 116, 258 (2002)]10.1063/1.1424321, can be parametrized to accurately describe the lattice and elastic constants, and phonon dispersion relations of bulk CdS and ZnS in the wurtzite and rocksalt crystal structures. The predicted coexistence pressure of the wurtzite and rocksalt structures as well as the equation of state are in good agreement with experimental observations. These new pair potentials enable the study of a wide range of processes in bulk and nanocrystalline II-VI semiconductor materials.",

author = "Michael Gr{\"u}nwald and Alexey Zayak and Neaton, {Jeffrey B.} and Geissler, {Phillip L.} and Eran Rabani",

note = "Funding Information: M.G. was supported by the Austrian Science Fund (FWF) under Grant No. J3106-N16. E.R. thanks the FP7 Marie Curie IOF project HJSC and the Miller Institute for Basic Research in Science at UC Berkeley for financial support via a Visiting Miller Professorship. Work at the Molecular Foundry was supported by the Office of Science, Office of Basic Energy Sciences, of the U.S. Department of Energy under Contract No. DE-AC02-05CH11231.",

year = "2012",

month = jun,

day = "21",

doi = "10.1063/1.4729468",

language = "אנגלית",

volume = "136",

journal = "Journal of Chemical Physics",

issn = "0021-9606",

publisher = "American Institute of Physics",

number = "23",

}

TY - JOUR

T1 - Transferable pair potentials for CdS and ZnS crystals

AU - Grünwald, Michael

AU - Zayak, Alexey

AU - Neaton, Jeffrey B.

AU - Geissler, Phillip L.

AU - Rabani, Eran

N1 - Funding Information: M.G. was supported by the Austrian Science Fund (FWF) under Grant No. J3106-N16. E.R. thanks the FP7 Marie Curie IOF project HJSC and the Miller Institute for Basic Research in Science at UC Berkeley for financial support via a Visiting Miller Professorship. Work at the Molecular Foundry was supported by the Office of Science, Office of Basic Energy Sciences, of the U.S. Department of Energy under Contract No. DE-AC02-05CH11231.

PY - 2012/6/21

Y1 - 2012/6/21

N2 - A set of interatomic pair potentials is developed for CdS and ZnS crystals. We show that a simple energy function, which has been used to describe the properties of CdSe [E. Rabani, J. Chem. Phys. 116, 258 (2002)]10.1063/1.1424321, can be parametrized to accurately describe the lattice and elastic constants, and phonon dispersion relations of bulk CdS and ZnS in the wurtzite and rocksalt crystal structures. The predicted coexistence pressure of the wurtzite and rocksalt structures as well as the equation of state are in good agreement with experimental observations. These new pair potentials enable the study of a wide range of processes in bulk and nanocrystalline II-VI semiconductor materials.

AB - A set of interatomic pair potentials is developed for CdS and ZnS crystals. We show that a simple energy function, which has been used to describe the properties of CdSe [E. Rabani, J. Chem. Phys. 116, 258 (2002)]10.1063/1.1424321, can be parametrized to accurately describe the lattice and elastic constants, and phonon dispersion relations of bulk CdS and ZnS in the wurtzite and rocksalt crystal structures. The predicted coexistence pressure of the wurtzite and rocksalt structures as well as the equation of state are in good agreement with experimental observations. These new pair potentials enable the study of a wide range of processes in bulk and nanocrystalline II-VI semiconductor materials.

UR - http://www.scopus.com/inward/record.url?scp=84863772805&partnerID=8YFLogxK

U2 - 10.1063/1.4729468

DO - 10.1063/1.4729468

M3 - ???researchoutput.researchoutputtypes.contributiontojournal.article???

C2 - 22779585

AN - SCOPUS:84863772805

SN - 0021-9606

VL - 136

JO - Journal of Chemical Physics

JF - Journal of Chemical Physics

IS - 23

M1 - 234111

ER -

Transferable pair potentials for CdS and ZnS crystals

Abstract

Funding

Access to Document

Other files and links

Fingerprint

Cite this