First-principles structure determination of interface materials: TheNixInAsnickelides

Georg Schusteritsch; Steven P. Hepplestone; Chris J. Pickard

doi:10.1103/physrevb.92.054105

First-principles structure determination of interface materials: TheNixInAsnickelides

Physical Review B ◽

10.1103/physrevb.92.054105 ◽

2015 ◽

Vol 92 (5) ◽

Cited By ~ 10

Author(s):

Georg Schusteritsch ◽

Steven P. Hepplestone ◽

Chris J. Pickard

Keyword(s):

Structure Determination ◽

First Principles ◽

Interface Materials

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Crystal structure determination of Hägg carbide,χ-Fe5C2by first-principles calculations and Rietveld refinement

Zeitschrift für Kristallographie ◽

10.1524/zkri.2012.1490 ◽

2012 ◽

Vol 227 (4) ◽

pp. 207-220 ◽

Cited By ~ 19

Author(s):

Andreas Leineweber ◽

Shunli Shang ◽

Zi-Kui Liu ◽

Marc Widenmeyer ◽

Rainer Niewa

Keyword(s):

Crystal Structure ◽

Rietveld Refinement ◽

Structure Determination ◽

First Principles ◽

Crystal Structure Determination ◽

First Principles Calculations

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Structure determination of Pb/Ge(111)-$\beta \text{-}(\sqrt{3}\times \sqrt{3})\mathrm{R}30^{\circ} $ by dynamical low-energy electron diffraction analysis and first-principles calculation

Journal of Physics Condensed Matter ◽

10.1088/0953-8984/23/43/435001 ◽

2011 ◽

Vol 23 (43) ◽

pp. 435001 ◽

Cited By ~ 5

Author(s):

Yoshiyuki Ohtsubo ◽

Hiroshi Muto ◽

Koichiro Yaji ◽

Shinichiro Hatta ◽

Hiroshi Okuyama ◽

...

Keyword(s):

Electron Diffraction ◽

Diffraction Analysis ◽

Structure Determination ◽

First Principles ◽

Low Energy ◽

First Principles Calculation ◽

Electron Diffraction Analysis ◽

Low Energy Electron Diffraction ◽

Low Energy Electron

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Structure determination of a Sb monolayer on Ge(111) from first-principles calculations

Physical Review B ◽

10.1103/physrevb.53.7996 ◽

1996 ◽

Vol 53 (12) ◽

pp. 7996-8000 ◽

Cited By ~ 15

Author(s):

Noboru Takeuchi

Keyword(s):

Structure Determination ◽

First Principles ◽

First Principles Calculations

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Overcoming the Inadequacy of X-ray Powder Diffraction in Reliable Hydrogen Location with the Aid of First Principles Calculations: Crystal Structure Determination of Orotaldehyde Monohydrate

The Journal of Physical Chemistry A ◽

10.1021/jp809076t ◽

2009 ◽

Vol 113 (1) ◽

pp. 353-359 ◽

Cited By ~ 5

Author(s):

Leonardo Guidoni ◽

Lorenzo Gontrani ◽

Luigi Bencivenni ◽

Claudia Sadun ◽

Paolo Ballirano

Keyword(s):

Crystal Structure ◽

Powder Diffraction ◽

Structure Determination ◽

First Principles ◽

Crystal Structure Determination ◽

First Principles Calculations ◽

X Ray

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Refined Structure Determination of Blue-Emitting Tris(8-hydroxyquinoline) Aluminum(III) (Alq3) by the Combined Use of Cross-Polarization/Magic-Angle Spinning13C Solid-State NMR and First-Principles Calculation

The Journal of Physical Chemistry C ◽

10.1021/jp404430v ◽

2013 ◽

Vol 117 (37) ◽

pp. 18809-18817 ◽

Cited By ~ 19

Author(s):

Furitsu Suzuki ◽

Tatsuya Fukushima ◽

Masashi Fukuchi ◽

Hironori Kaji

Keyword(s):

Solid State ◽

Structure Determination ◽

First Principles ◽

Solid State Nmr ◽

First Principles Calculation ◽

Magic Angle ◽

Cross Polarization ◽

Combined Use

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Structure determination of ultra dense magnesium borohydride: A first-principles study

The Journal of Chemical Physics ◽

10.1063/1.4807851 ◽

2013 ◽

Vol 138 (21) ◽

pp. 214503 ◽

Cited By ~ 2

Author(s):

Jing Fan ◽

Defang Duan ◽

Xilian Jin ◽

Kuo Bao ◽

Bingbing Liu ◽

...

Keyword(s):

Structure Determination ◽

First Principles ◽

First Principles Study

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Structure determination of sodium nitrate near the order-disorder phase transition

Journal de Physique ◽

10.1051/jphys:019840045080131700 ◽

1984 ◽

Vol 45 (8) ◽

pp. 1317-1327 ◽

Cited By ~ 15

Author(s):

J. Lefebvre ◽

R. Fouret ◽

C.M.E. Zeyen

Keyword(s):

Phase Transition ◽

Sodium Nitrate ◽

Structure Determination ◽

Disorder Phase Transition

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Ab initio structure determination of cytochrome c6 by combined reciprocal space-real space approach

Zeitschrift für Kristallographie - Crystalline Materials ◽

10.1524/zkri.218.1.68.20773 ◽

2003 ◽

Vol 218 (1) ◽

Author(s):

K. Chowdhury ◽

S. Ghosh ◽

M. Mukherjee

Keyword(s):

Cytochrome C ◽

Ab Initio ◽

Structure Determination ◽

Direct Method ◽

Real Space ◽

Reciprocal Space ◽

Cytochrome C6 ◽

Ab Initio Structure ◽

Space Approach

AbstractThe direct method program SAYTAN has been applied successfully to redetermine the structure of cytochrome c

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Using the parallel tempering algorithm to overcome complex problems in structure determination of inorganic materials with laboratory X-rays

Zeitschrift für Kristallographie Supplements ◽

10.1524/zksu.2006.suppl_23.9 ◽

2006 ◽

Vol 2006 (suppl_23_2006) ◽

pp. 9-14 ◽

Cited By ~ 3

Author(s):

T. Bataille ◽

N. Mahé ◽

E. Le Fur ◽

J.-Y. Pivan ◽

D. Louer

Keyword(s):

Structure Determination ◽

Inorganic Materials ◽

Parallel Tempering ◽

X Rays ◽

Complex Problems

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MILLIMETER WAVE SPECTROSCOPY AND EQUILIBRIUM STRUCTURE DETERMINATION OF PYRIMIDINE (m-C4H4N2)

Proceedings of the 70th International Symposium on Molecular Spectroscopy ◽

10.15278/isms.2015.mg09 ◽

2015 ◽

Author(s):

Zachary Heim ◽

Robert McMahon ◽

R. Woods ◽

Brian Esselman ◽

Brent Amberger

Keyword(s):

Millimeter Wave ◽

Structure Determination ◽

Equilibrium Structure ◽

Millimeter Wave Spectroscopy

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