Physical Review B, volume 87, issue 19, publication number 195317

Evolutionary method for predicting surface reconstructions with variable stoichiometry

Zhu Qiang ^{1, 2}

Li Li ³

Oganov Artem R. ^{1, 2, 3, 4}

Allen Philip B. ³

Hide authors affiliations Show authors affiliations: 4 affiliations

Department of Geosciences, Stony Brook University, Stony Brook, New York 11794, USA |

Center for Materials by Design, Institute for Advanced Computational Science, Stony Brook University, New York 11794, USA |

Department of Physics and Astronomy, Stony Brook University, Stony Brook, New York 11794, USA |

⁴

Department of Problems of Physics and Energetics, Moscow Institute of Physics and Technology, 9 Institutskiy Lane, Dolgoprudny city, Moscow Region, 141700, Russia |

Publication type: Journal Article

Publication date: 2013-05-28

American Physical Society (APS)

Journal: Physical Review B

Quartile SCImago

Quartile WOS

Impact factor: 3.7

ISSN: 24699950, 24699969, 10980121, 1550235X

DOI: 10.1103/PhysRevB.87.195317

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Electronic, Optical and Magnetic Materials

Condensed Matter Physics

Abstract

We present a specially designed evolutionary algorithm for the prediction of surface reconstructions. This new technique allows one to automatically explore all the low-energy configurations with variable surface atoms and variable surface unit cells through the whole chemical potential range. The power of evolutionary search is demonstrated by the efficient identification of diamond 2*1 (100) and 2*1 (111) surfaces with a fixed number of surface atom and a fixed cell size. With further variation of surface unit cells, we study the reconstructions of the polar surface MgO (111). Experiment has detected an oxygen trimer (ozone) motif (Plass et al, 1998). We predict a new version of this motif which can be thermodynamically stable at extreme oxygen rich condition. Finally, we perform a variable stoichiometry search for a complex ternary system: semi-polar GaN (101bar1) with and without adsorbed oxygen. The search yields a non-intuitive reconstruction based on N3-trimers. These examples demonstrate that an automated scheme to explore the energy landscape of surfaces will improve our understanding of surface reconstructions. The method presented in this report can be generally applied to binary and multi-component systems.

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Citations by journals

	1 2 3 4 5 6 7 8 9
Journal of Physical Chemistry C	Journal of Physical Chemistry C, 9, 9% Journal of Physical Chemistry C 9 publications, 9%
Physical Chemistry Chemical Physics	Physical Chemistry Chemical Physics, 7, 7% Physical Chemistry Chemical Physics 7 publications, 7%
Physical Review B	Physical Review B, 6, 6% Physical Review B 6 publications, 6%
Journal of Chemical Physics	Journal of Chemical Physics, 5, 5% Journal of Chemical Physics 5 publications, 5%
Applied Surface Science	Applied Surface Science, 5, 5% Applied Surface Science 5 publications, 5%
Journal of Physical Chemistry Letters	Journal of Physical Chemistry Letters, 3, 3% Journal of Physical Chemistry Letters 3 publications, 3%
Physical Review Letters	Physical Review Letters, 3, 3% Physical Review Letters 3 publications, 3%
Scientific Reports	Scientific Reports, 3, 3% Scientific Reports 3 publications, 3%
Chemistry of Materials	Chemistry of Materials, 3, 3% Chemistry of Materials 3 publications, 3%
Journal of Materials Chemistry C	Journal of Materials Chemistry C, 3, 3% Journal of Materials Chemistry C 3 publications, 3%
Nanoscale	Nanoscale, 2, 2% Nanoscale 2 publications, 2%
ACS Nano	ACS Nano, 2, 2% ACS Nano 2 publications, 2%
Nature Communications	Nature Communications, 2, 2% Nature Communications 2 publications, 2%
Surface Science	Surface Science, 2, 2% Surface Science 2 publications, 2%
Inorganic Chemistry	Inorganic Chemistry, 2, 2% Inorganic Chemistry 2 publications, 2%
Nature Reviews Materials	Nature Reviews Materials, 1, 1% Nature Reviews Materials 1 publication, 1%
Nano Letters	Nano Letters, 1, 1% Nano Letters 1 publication, 1%
Science	Science, 1, 1% Science 1 publication, 1%
Topics in Current Chemistry	Topics in Current Chemistry, 1, 1% Topics in Current Chemistry 1 publication, 1%
FlatChem	FlatChem, 1, 1% FlatChem 1 publication, 1%
Fundamental Research	Fundamental Research, 1, 1% Fundamental Research 1 publication, 1%
npj Computational Materials	npj Computational Materials, 1, 1% npj Computational Materials 1 publication, 1%
Journal of the American Chemical Society	Journal of the American Chemical Society, 1, 1% Journal of the American Chemical Society 1 publication, 1%
Low Temperature Physics	Low Temperature Physics, 1, 1% Low Temperature Physics 1 publication, 1%
AIP Advances	AIP Advances, 1, 1% AIP Advances 1 publication, 1%
Applied Physics Letters	Applied Physics Letters, 1, 1% Applied Physics Letters 1 publication, 1%
Physical Review Materials	Physical Review Materials, 1, 1% Physical Review Materials 1 publication, 1%
Physical Review A	Physical Review A, 1, 1% Physical Review A 1 publication, 1%
Nano Research	Nano Research, 1, 1% Nano Research 1 publication, 1%
	1 2 3 4 5 6 7 8 9

Citations by publishers

	5 10 15 20 25
American Chemical Society (ACS)	American Chemical Society (ACS), 25, 25% American Chemical Society (ACS) 25 publications, 25%
Elsevier	Elsevier, 14, 14% Elsevier 14 publications, 14%
Royal Society of Chemistry (RSC)	Royal Society of Chemistry (RSC), 13, 13% Royal Society of Chemistry (RSC) 13 publications, 13%
Springer Nature	Springer Nature, 11, 11% Springer Nature 11 publications, 11%
American Physical Society (APS)	American Physical Society (APS), 11, 11% American Physical Society (APS) 11 publications, 11%
American Institute of Physics (AIP)	American Institute of Physics (AIP), 8, 8% American Institute of Physics (AIP) 8 publications, 8%
Wiley	Wiley, 5, 5% Wiley 5 publications, 5%
IOP Publishing	IOP Publishing, 3, 3% IOP Publishing 3 publications, 3%
Taylor & Francis	Taylor & Francis, 2, 2% Taylor & Francis 2 publications, 2%
American Association for the Advancement of Science (AAAS)	American Association for the Advancement of Science (AAAS), 1, 1% American Association for the Advancement of Science (AAAS) 1 publication, 1%
Pleiades Publishing	Pleiades Publishing, 1, 1% Pleiades Publishing 1 publication, 1%
The Royal Society	The Royal Society, 1, 1% The Royal Society 1 publication, 1%
G.V. Kurdyumov Institute for Metal Physics of N.A.S. of Ukraine	G.V. Kurdyumov Institute for Metal Physics of N.A.S. of Ukraine, 1, 1% G.V. Kurdyumov Institute for Metal Physics of N.A.S. of Ukraine 1 publication, 1%
	5 10 15 20 25

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Zhu Q. et al. Evolutionary method for predicting surface reconstructions with variable stoichiometry // Physical Review B. 2013. Vol. 87. No. 19. 195317

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Zhu Q., Li L., Li L., Oganov A. R., Allen P. B. Evolutionary method for predicting surface reconstructions with variable stoichiometry // Physical Review B. 2013. Vol. 87. No. 19. 195317

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RIS Copy

TY - JOUR

DO - 10.1103/PhysRevB.87.195317

UR - https://doi.org/10.1103%2FPhysRevB.87.195317

TI - Evolutionary method for predicting surface reconstructions with variable stoichiometry

T2 - Physical Review B

AU - Allen, Philip B.

AU - Oganov, Artem R.

AU - Zhu, Qiang

AU - Li, Li

PY - 2013

DA - 2013/05/28 00:00:00

PB - American Physical Society (APS)

IS - 19

VL - 87

SN - 2469-9950

SN - 2469-9969

SN - 1098-0121

SN - 1550-235X

ER -

BibTex

Cite this

BibTex Copy

@article{2013_Zhu,

author = {Philip B. Allen and Artem R. Oganov and Qiang Zhu and Li Li and Li Li},

title = {Evolutionary method for predicting surface reconstructions with variable stoichiometry},

journal = {Physical Review B},

year = {2013},

volume = {87},

publisher = {American Physical Society (APS)},

month = {may},

url = {https://doi.org/10.1103%2FPhysRevB.87.195317},

number = {19},

doi = {10.1103/PhysRevB.87.195317}

}

Found error?

Publisher

American Physical Society (APS)

Journal

Physical Review B

Quartile SCImago

Quartile WOS

Impact factor

3.7

ISSN

24699950 (Print)
24699969 (Electronic)
10980121 (Print)
1550235X (Electronic)

Labs

Materials Design Laboratory

Profiles

Oganov, Artem R.