Crystal Structure Prediction Using Evolutionary Approach

Lyakhov, Andriy O.; Oganov, Artem R.; Valle, M.

doi:10.1002/9783527632831.ch7

Cited by 44 publications

(40 citation statements)

References 70 publications

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“…In this work, using "Universal Structure Predictor Evolutionary Xtallography" USPEX method [19][20][21][22] Fig. 1(a), has been found by using USPEX.…”

Section: Introductionmentioning

confidence: 99%

New two-dimensional phase of tin chalcogenides: Candidates for high-performance thermoelectric materials

Dong

Wang

Hung

et al. 2019

Phys. Rev. Materials

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Tin-chalcogenides SnX (X = Te, Se and S) have been arousing research interest due to their thermoelectric physical properties. The two-dimensional (2D) counterparts, which are expected to enhance the property, nevertheless, have not been fully explored because of many possible structures. Generating variable composition of 2D Sn 1−x X x systems (X = Te, Se and S) has been performed using global searching method based on evolutionary algorithm combining with density functional calculations. A new hexagonal phase named by β -SnX is found by Universal Structure Predictor Evolutionary Xtallography (USPEX), and the structural stability has been further checked by phonon dispersion calculation and the elasticity criteria. The β -SnTe is the most stable among all possible 2D phases of SnTe including those experimentally available phases. Further, β phases of SnSe and SnS are also found energetically close to the most stable phases. High thermoelectronic (TE) performance has been achieved in the β -SnX phases, which have dimensionless figure of merit (ZT) as high as ∼0.96 to 3.81 for SnTe, ∼0.93 to 2.51 for SnSe and ∼1.19 to 3.18 for SnS at temperature ranging from 300 K to 900 K with practically attainable carrier concentration of 5×10 12 cm −2 . The high TE performance is resulted from a high power factor which is attributed to the quantum confinement of 2D materials and the band convergence near Fermi level, as well as low thermal conductivity mainly from both low elastic constants due to weak inter-Sn bonding strength and strong lattice anharmonicity.

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“…In this work, using "Universal Structure Predictor Evolutionary Xtallography" USPEX method [19][20][21][22] Fig. 1(a), has been found by using USPEX.…”

Section: Introductionmentioning

confidence: 99%

New two-dimensional phase of tin chalcogenides: Candidates for high-performance thermoelectric materials

Dong

Wang

Hung

et al. 2019

Phys. Rev. Materials

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“…The main goal here is to explore new possible stable phases of from the variable composition of Zn-O through ab initio evolutionary algorithm [7][8].…”

Section: Introductionmentioning

confidence: 99%

“…Structure / Composition predictions were performed here using the USPEX code [7][8][9][10][11] in the variable composition mode. The first generation of structures was produced randomly and the subsequent generations were obtained by applying heredity, transmutation, softmutation, and lattice mutation operations, with probabilities of 50%, 10%, 20%, and 10%, respectively.…”

Section: Introductionmentioning

confidence: 99%

“…Zinc peroxide alkaline metal was previously investigated by Chen et al [6] who reported that ZnO 2 has a cubic structure with Pa-3 space group. This structure is stable up to 504 K and 36 GPa.The main goal here is to explore new possible stable phases of from the variable composition of Zn-O through ab initio evolutionary algorithm [7][8].Structure / Composition predictions were performed here using the USPEX code [7][8][9][10][11] in the variable composition mode. The first generation of structures was produced randomly and the subsequent generations were obtained by applying heredity, transmutation, softmutation, and lattice mutation operations, with probabilities of 50%, 10%, 20%, and 10%, respectively.…”

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confidence: 99%

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Investigating new polyphorms of Zn–O from variable composition

Bouibes

Zaoui

2015

Solid State Communications

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“…Indeed, the structure with optimal properties will frequently be metastable, and will be of interest only if it can be synthesized. It is my hope that this volume, reviewing most of the major methods of crystal structure prediction, all the way from topological approaches [4] to optimization methods [19,22,25,27,29,32] and methods to appraise synthesizability of a material [43], will be useful to a wide readership of physicists, chemists, materials scientists and earth scientists. The best approach for computing the absolute activation energies of solid-solid phase transitions is the transition path sampling method [42], reviewed in this volume by Leoni and Boulfelfel [43].…”

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confidence: 99%

Introduction: Crystal Structure Prediction, a Formidable Problem

2010

Modern Methods of Crystal Structure Prediction

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Crystal Structure Prediction Using Evolutionary Approach

Cited by 44 publications

References 70 publications

New two-dimensional phase of tin chalcogenides: Candidates for high-performance thermoelectric materials

New two-dimensional phase of tin chalcogenides: Candidates for high-performance thermoelectric materials

Investigating new polyphorms of Zn–O from variable composition

Introduction: Crystal Structure Prediction, a Formidable Problem

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