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CASTEP
CASTEP is a commercial software package which uses density functional theory with a plane wave basis set to calculate the electronic properties of…
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Related topics
Related topics
8 relations
Basis set (chemistry)
Conjugate gradient method
Density functional theory
Ewald summation
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Papers overview
Semantic Scholar uses AI to extract papers important to this topic.
Review
2019
Review
2019
A Preview of a Construction of a Crystal Lattice Based on Intermolecular Interactions
V. Hejtmánek
,
M. Dračínský
,
J. Sýkora
Crystals
2019
Corpus ID: 92981635
A general procedure of crystal packing reconstruction using a certain number of intermolecular interactions is introduced and…
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2018
2018
Calculation of the Secondary Electron Emission Coefficients of MgO, MgBeO, MgCaO, MgSrO and MgBaO Induced by Auger Neutralization of He$^+$, Ne$^+$, Ar$^+$ and Xe$^+$ Ions
Jong Wan Lee
New Physics Sae Mulli
2018
Corpus ID: 73692314
In previous experiments, the secondary electron emission (SEE) coefficients, γ’s, for MgO, MgSrO and MgCaO thin films deposited…
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2017
2017
otoluminescence of Mn 4 + activated ternary-alkaline fl uoride K 2 NaGaF 6 red phosphor for warm-white LED application †
Shijie Qiu
,
Heng-Wei Wei
,
+5 authors
H. Jiao
2017
Corpus ID: 174782534
A novel ternary-alkaline red emitting fluoride phosphor K2NaGaF6:Mn 4+ was successfully synthesized through co-precipitation…
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2016
2016
Electronic and elastic properties of TixZr1-xN
Bin Wang
,
Z. Wang
,
Wei-Hao Song
2016
Corpus ID: 67801869
The lattice parameter, elastic modulus, elastic constants and electronic structure of Ti xZr1-xN(x=0, 0.25, 0.5, 0.75, 1) were…
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2016
2016
Diversi fi cation of MgO / / Mg interfacial crystal orientations during oxidation : A density functional theory study
Wenwu Xu
,
Andrew P. Hors
,
Eld
,
David Wearing
,
P. Lee
2016
Corpus ID: 261234
In this work we use computer simulations to explain the variety of crystal orientations observed at interfaces between MgO and Mg…
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2016
2016
The Study of Coordination Adsorption Effect that CO Adsorption on 4H-SiC (001) Surface about Different Placement Angles
Yong‐Sheng Wang
,
Zheng-xin Yan
,
Shaohua Zhang
2016
Corpus ID: 98946367
The bond structure, electron density difference, density of state, orbits of CO adsorption on 4H-SiC surface of different…
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2015
2015
A Python interface to CASTEP
G. Corbett
,
J. Kermode
,
D. Jochym
,
K. Refson
2015
Corpus ID: 8267997
This report documents a successful pilot project and feasibility study for adding a Python interface to the CASTEP first…
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2015
2015
Facies and Depositional Environment Analysis of Alternate Channel Bodies in the Flank of a Sag Structure
O. Rotimi
,
Zhenli Wang
,
E. Enaworu
,
D. Alaigba
2015
Corpus ID: 56312842
The down-dip (40o) portion turbidite Cenozoic deposits of the western sag structure in the Bohai bay been characterized for…
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2014
2014
Seismic Stratigraphic Analysis Fordepositional Environmentand Hydrocarbon Occurrence Appraisal using Attributes
O. Rotimi
2014
Corpus ID: 54724467
Seismic stratigraphical interpretation of rock deposits has been done using migrated 3D seismic data in SEGY format. This has…
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2012
2012
initio , crystal fi eld and experimental spectroscopic studies of pure and Ni 2 þ-doped KZnF 3 crystals
M. Brik
,
G. Kumar
,
D. Sardar
2012
Corpus ID: 30176572
Pure and Ni2þ doped KZnF3 single crystals were studied using the combination of the DFT-based ab initio methods, crystal field…
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