CALYPSO: A method for crystal structure prediction

Wang, Yanchao; Lv, Jian; Zhu, Li; Ma, Yanming

doi:10.1016/j.cpc.2012.05.008

Cited by 2,293 publications

(1,589 citation statements)

References 51 publications

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“…As mentioned, we performed structure prediction calculations for SnP 2 O 6 . These were done based on first principles DFT calculations combined with the particle swarm optimization algorithm as implemented in the CALYPSO code [36,37]. We also particularly calculated the optical absorption spectra of the compounds when doped [38][39][40].…”

Section: Methodsmentioning

confidence: 99%

Sn(II)-Containing Phosphates as Optoelectronic Materials

Zhang

et al. 2016

Chem. Mater.

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We theoretically investigate Sn(II) phosphates as optoelectronic materials using first principles calculations. We focus on known prototype materials SnnP2O5+n (n=2, 3, 4, 5) and a previously unreported compound, SnP2O6 (n=1), which we find using global optimization structure prediction. The electronic structure calculations indicate that these compounds all have large band gaps above 3.2 eV, meaning their transparency to visible light. Several of these compounds show relatively low hole effective masses (∼2-3 m0), comparable the electron masses. This suggests potential bipolar conductivity depending on doping. The dispersive valence band-edges underlying the low hole masses, originate from the anti-bonding hybridization between the Sn 5s orbitals and the phosphate groups. Analysis of structure-property relationships for the metastable structures generated during structure search shows considerable variation in combinations of band gap and carrier effective masses, implying chemical tunability of these properties. The unusual combinations of relatively high band gap, low carrier masses and high chemical stability suggests possible optoelectronic applications of these Sn(II) phosphates, including p-type transparent conductors. Related to this, calculations for doped material indicate low visible light absorption, combined with high plasma frequencies.

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Section: Methodsmentioning

confidence: 99%

Sn(II)-Containing Phosphates as Optoelectronic Materials

Zhang

et al. 2016

Chem. Mater.

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“…31 This method has been benchmarked on a variety of known systems and has made several successful predictions of high pressure structures of, for example, Li, Mg, and Bi 2 Te 3 . [32][33][34] Our structure searches with system sizes containing up to 8 formula units (f.u.)…”

Section: Computational Detailsmentioning

confidence: 99%

Theoretical study of the ground-state structures and properties of niobium hydrides under pressure

et al. 2013

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As part of a search for enhanced superconductivity, we explore theoretically the ground-state structures and properties of some hydrides of niobium over a range of pressures and particularly those with significant hydrogen content. A primary motivation originates with the observation that under normal conditions niobium is the element with the highest superconducting transition temperature (T c ), and moreover some of its compounds are metals again with very high T c 's. Accordingly, combinations of niobium with hydrogen, with its high dynamic energy scale, are also of considerable interest. This is reinforced further by the suggestion that close to its insulator-metal transition, hydrogen may be induced to enter the metallic state somewhat prematurely by the addition of a relatively small concentration of a suitable transition metal. Here, the methods used correctly reproduce some ground-state structures of niobium hydrides at even higher concentrations of niobium. Interestingly, the particular stoichiometries represented by NbH 4 and NbH 6 are stabilized at fairly low pressures when proton zero-point energies are included. While no paired H 2 units are found in any of the hydrides we have studied up to 400 GPa, we do find complex and interesting networks of hydrogens around the niobiums in high-pressure NbH 6 . The Nb-Nb separations in NbH n are consistently larger than those found in Nb metal at the respective pressures. The structures found in the ground states of the high hydrides, many of them metallic, suggest that the coordination number of hydrogens around each niobium atom grows approximately as 4n in NbH n (n = 1-4), and is as high as 20 in NbH 6 . NbH 4 is found to be a plausible candidate to become a superconductor at high pressure, with an estimated T c ∼ 38 K at 300 GPa.

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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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CALYPSO: A method for crystal structure prediction

Cited by 2,293 publications

References 51 publications

Sn(II)-Containing Phosphates as Optoelectronic Materials

Sn(II)-Containing Phosphates as Optoelectronic Materials

Theoretical study of the ground-state structures and properties of niobium hydrides under pressure

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

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