Electron and vibrational spectroscopies using DFT, plane waves and pseudopotentials: CASTEP implementation

Milman, Victor; Refson, Keith; Clark, S. J.; Pickard, Chris J.; Yates, Jonathan R.; Gao, Shang; Hasnip, Phil; Probert, Matt; Perlov, A. Ya.; Segall, Matthew D.

doi:10.1016/j.theochem.2009.12.040

Cited by 218 publications

(126 citation statements)

References 150 publications

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“…Currently, CALYPSO code can interface with several external packages (e.g., VASP, 31,32 SIESTA, 33 Quantum Espresso, 34 CASTEP, 35,36 and GULP 37 ) to perform the structural optimization. For a 2D system, all the structures are constrained in a plane.…”

Section: Methods and Implementationmentioning

confidence: 99%

An effective structure prediction method for layered materials based on 2D particle swarm optimization algorithm

Wang

Miao

et al. 2012

The Journal of Chemical Physics

287

189

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A structure prediction method for layered materials based on two-dimensional (2D) particle swarm optimization algorithm is developed. The relaxation of atoms in the perpendicular direction within a given range is allowed. Additional techniques including structural similarity determination, symmetry constraint enforcement, and discretization of structure constructions based on space gridding are implemented and demonstrated to significantly improve the global structural search efficiency. Our method is successful in predicting the structures of known 2D materials, including single layer and multi-layer graphene, 2D boron nitride (BN) compounds, and some quasi-2D group 6 metals(VIB) chalcogenides. Furthermore, by use of this method, we predict a new family of monolayered boron nitride structures with different chemical compositions. The first-principles electronic structure calculations reveal that the band gap of these N-rich BN systems can be tuned from 5.40 eV to 2.20 eV by adjusting the composition.

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Section: Methods and Implementationmentioning

confidence: 99%

An effective structure prediction method for layered materials based on 2D particle swarm optimization algorithm

Wang

Miao

et al. 2012

The Journal of Chemical Physics

287

189

View full text Add to dashboard Cite

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“…The computational approach employed here has been described in detail by Gao et al (2009) and further applications have been given by Milman et al (2010). All calculations in the current study were performed using the CASTEP package (Clark et al 2005).…”

Section: Computational Detailsmentioning

confidence: 99%

Oxygen K-edge electron energy loss spectra of hydrous and anhydrous compounds

Winkler

Avalos-Borja

Milman³

et al. 2013

J. Phys.: Condens. Matter

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First-principles calculations have been employed to examine the possible use of electron energy loss spectroscopy (EELS) as a tool for determining the presence of OH groups and hence hydrogen content in compounds. Our density functional theory (DFT) based calculations describe accurately the experimental EELS results for forsterite (Mg 2 SiO 4 ), hambergite (Be 2 BO 3 (OH)), brucite (Mg(OH) 2 ) and diaspore (α-AlOOH). DFT calculations were complemented by an experimental time resolved study of the oxygen K-edge in diaspore. The results show unambiguously that there is no connection between a pre-edge feature in the oxygen K-edge spectrum of diaspore and the presence of OH groups in the structure. Instead, the experimental study shows that the pre-edge feature in diaspore is transient. It can be explained by the presence of molecular O 2 , which is produced as a result of the electron irradiation.

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“…The first-principles method is based on the density functional theory (DFT) with ultrasoft pseudopotential, as implemented in the Cambridge sequential total energy package (CASTEP) [28][29][30][31] code in the Materials Studio 32 software. With the aim to optimize the geometry, the energy, Mulliken population and density of states of the interface structure systems are calculated by CASTEP in Fig.…”

Section: A Methodologymentioning

confidence: 99%

The study about the resistive switching based on graphene/NiO interfaces

Dai

Zhang

et al. 2017

AIP Advances

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Six different interfaces namely, armchair Graphene (aGNR), zigzag Graphene (zGNR), and surface defect zigzag Graphene (zGNR1) nanoribbons with uni- and bi-laminar <001>-oriented NiO were studied. First, the Mulliken mean and difference populations, the interface energy, and the interface adhesion energy were calculated by the Cambridge sequential total energy package (CASTEP). The aGNR/NiO interface showed higher interface adhesion energy and Mulliken population mean as compared to the other interface structures (i.e., aGNR/NiO was more compact than the rest of interfaces). Moreover, the lowest interface energy and Mulliken difference population values along with the negligible aberration state clearly revealed aGNR/NiO to be the best interface among those studied herein. Subsequently, the current–voltage (I–V) curves indicate the aGNR/NiO/aGNR device presents memory effect while tracing the path back in the current data, but not switching between positive and negative voltages due to the device unipolar behavior. The mechanism of resistive switching is demonstrated by performing density functional tight binding and much more (DFTB+) dynamics.

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Electron and vibrational spectroscopies using DFT, plane waves and pseudopotentials: CASTEP implementation

Cited by 218 publications

References 150 publications

An effective structure prediction method for layered materials based on 2D particle swarm optimization algorithm

An effective structure prediction method for layered materials based on 2D particle swarm optimization algorithm

Oxygen K-edge electron energy loss spectra of hydrous and anhydrous compounds

The study about the resistive switching based on graphene/NiO interfaces

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