New developments in evolutionary structure prediction algorithm USPEX

Lyakhov, Andriy O.; Oganov, Artem R.; Stokes, Harold T.; Zhu, Qiang

doi:10.1016/j.cpc.2012.12.009

Cited by 1,234 publications

(975 citation statements)

References 51 publications

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“…Searching the stable high-pressure structures in Hf-O system was done using firstprinciples evolutionary algorithm (EA) as implemented in the USPEX code [21][22][23] combined with ab initio structure relaxations using density functional theory (DFT) with the PBE-GGA functional [24], as implemented in the VASP package [25]. In our work, variablecomposition structure searches [23] for the Hf-O system with up to 32 atoms in the unit cell were performed at 0 GPa, 10 GPa, 20 GPa, 30 GPa, 40 GPa, 50 GPa, 60 GPa, 70 GPa, 80 GPa, 90 GPa, 100 GPa, 110 GPa and 120 GPa.…”

Section: Computational Methodsologymentioning

confidence: 99%

Pressure-induced novel compounds in the Hf-O system from first-principles calculations

Zhang

Oganov

et al. 2015

Phys. Rev. B

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Section: Computational Methodsologymentioning

confidence: 99%

Pressure-induced novel compounds in the Hf-O system from first-principles calculations

Zhang

Oganov

et al. 2015

Phys. Rev. B

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“…However, the cycles of synthesis, characterization and test for 2D materials are slow and costly, which inspired the development of computational tools to design new 2D materials [16][17][18] and to provide guidance for the fabrication of 2D devices. [19][20][21][22] Although ab initio methods (such as density functional theory, DFT) provide accurate description of the electronic structure of 2D crystals, they are limited to small systems (several hundreds of atoms) with short time scales (picoseconds).…”

Section: Introductionmentioning

confidence: 99%

Development of a Transferable Reactive Force Field of P/H Systems: Application to the Chemical and Mechanical Properties of Phosphorene

et al. 2017

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We developed ReaxFF parameters for phosphorus and hydrogen to give a good description of the chemical and mechanical properties of pristine and defected black phosphorene. ReaxFF for P/H is transferable to a wide range of phosphorus and hydrogen containing systems including bulk black phosphorus, blue phosphorene, edge-hydrogenated phosphorene, phosphorus clusters and phosphorus hydride molecules. The potential parameters were obtained by conducting global optimization with respect to a set of reference data generated by extensive ab initio calculations. We extended ReaxFF by adding a 60° correction term which significantly improved the description of phosphorus clusters. Emphasis was placed on the mechanical response of black phosphorene with different types of defects. Compared to the nonreactive SW potential, 1 ReaxFF for P/H systems provides a significant improvement in describing the mechanical properties of the pristine and defected black phosphorene, as well as the thermal stability of phosphorene nanotubes. A counterintuitive phenomenon is observed that single vacancies weaken the black phosphorene more than double vacancies with higher formation energy. Our results also showed that the mechanical response of black phosphorene is more sensitive to defects in the zigzag direction than that in the armchair direction. Since 2 ReaxFF allows straightforward extensions to the heterogeneous systems, such as oxides, nitrides, the proposed ReaxFF parameters for P/H systems also underpins the reactive force field description of heterogeneous P systems, including P-containing 2D van der Waals heterostructures, oxides, etc.

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“…1(a)) with space group Pmn21. The ground state structure of S3N2 was obtained using the evolutionary algorithm driven structural search code USPEX [26][27][28] combined with the ab initio code Quantum Espresso [29]. The S3N2 structure was further geometry optimized with density functional calculations with Perdew-Burke-Ernzerhof (PBE) [30] exchange-correlation functional using the Cambridge series of total-energy package (CASTEP) [31,32].…”

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confidence: 99%

Prediction of a two-dimensional S3N2 solid for optoelectronic applications

Xiao

Shi

Liao

et al. 2018

Phys. Rev. Materials

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Two-dimensional materials have attracted tremendous attention for their fascinating electronic, optical, chemical and mechanical properties. However, the band gaps of most 2D materials reported are smaller than 2.0 eV, which greatly restricted their optoelectronic applications in blue and ultraviolet range of the spectrum. Here, we propose a new stable sulfur nitride (S3N2) 2D crystal that is a covalent network composed solely of S-N σ bonds. S3N2 crystal is dynamically stable as confirmed by the computed phonon spectrum and ab initio molecular dynamics simulations in the NPT ensemble. Hybrid density functional calculations show that 2D S3N2 crystal is a wide, direct band-gap (3.17 eV) semiconductor with good hole mobility. These fascinating electronic properties could pave the way for its optoelectronic applications such as blue or ultra-violet light-emitting diodes (LEDs) and photodetectors.Keywords: Sulfur nitride, S3N2, 2D material, wide band gap, direct band gap October 2004 marked the discovery of graphene [1], the first stable and truly 2D material. This epic discovery has opened up the possibility of isolating and studying the intriguing properties of a whole family of 2D materials including the 2D insulator boron nitride (BN) [2][3][4], graphane analogues of group IV elements, i.e. semimetallic silicene, germanene, and stanene [5][6][7][8][9][10][11], 2D transition-metal dichalcogenides [12][13][14][15][16], such as molybdenum disulfide [2,17,18] and tungsten disulfide [19], and very recently, 2D phosphorus, i.e. phosphorene [20], which extend the 2D material family into the group V. These 2D free-standing crystals exhibit unique and fascinating physical and chemical properties that differ from those of their 3D counterparts [21,22], opening up possibilities for numerous advanced applications. For example, MoS2, MoSe2, and WS2 are able to achieve 1 order of magnitude higher sunlight absorption than traditional photovoltaic materials such as GaAs and Si [23]. Two-dimensional materials offer novel opportunities for fundamental studies of unique physical and chemical phenomena in 2D systems [24,25].In this work, we propose a new two-dimensional sulfur nitride (S3N2) solid ( Fig. 1(a)) with space group Pmn21. The ground state structure of S3N2 was obtained using the evolutionary algorithm driven structural search code USPEX [26][27][28] combined with the ab initio code Quantum Espresso [29]. The S3N2 structure was further geometry optimized with density functional calculations with Perdew-Burke-Ernzerhof (PBE) [30] exchange-correlation functional using the Cambridge series of total-energy package (CASTEP) [31,32]. A plane-wave cutoff energy of 700 eV is used, and a 12 × 6 × 1 Monkhorst-Pack [33] k-point mesh was used. The convergence test of cutoff energy and k-point mesh has been conducted. Because the band gaps are dramatically underestimated by the GGA level DFT [34,35], band structures of S3N2 solid were calculated with HSE06 [36] hybrid functional, which has been demonstrated to be able to predict accu...

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New developments in evolutionary structure prediction algorithm USPEX

Cited by 1,234 publications

References 51 publications

Pressure-induced novel compounds in the Hf-O system from first-principles calculations

Pressure-induced novel compounds in the Hf-O system from first-principles calculations

Development of a Transferable Reactive Force Field of P/H Systems: Application to the Chemical and Mechanical Properties of Phosphorene

Prediction of a two-dimensional S3N2 solid for optoelectronic applications

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