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 ◽

Author(s):

Noboru Takeuchi

Keyword(s):

Structure Determination ◽

First Principles ◽

First Principles Calculations

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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 ◽

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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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 ◽

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 ◽

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Determination of spin-wave stiffness in the Fe-Si system using first-principles calculations

Physical Review B ◽

10.1103/physrevb.104.064413 ◽

2021 ◽

Vol 104 (6) ◽

Author(s):

Matteo Rinaldi ◽

Matous Mrovec ◽

Manfred Fähnle ◽

Ralf Drautz

Keyword(s):

Spin Wave ◽

First Principles ◽

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 ◽

Author(s):

Yoshiyuki Ohtsubo ◽

Hiroshi Muto ◽

Koichiro Yaji ◽

Shinichiro Hatta ◽

Hiroshi Okuyama ◽

...

Keyword(s):

Electron Diffraction ◽

Diffraction Analysis ◽

Structure Determination ◽

First Principles ◽

First Principles Calculation ◽

Electron Diffraction Analysis ◽

Low Energy Electron Diffraction ◽

Low Energy Electron

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Determination of Compton profiles at solid surfaces from first-principles calculations

Physical Review B ◽

10.1103/physrevb.75.014303 ◽

2007 ◽

Vol 75 (1) ◽

Author(s):

Christoph Lemell ◽

Andres Arnau ◽

Joachim Burgdörfer

Keyword(s):

First Principles ◽

Solid Surfaces ◽

First Principles Calculations

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Determination of the structure of the high-pressure phase of AuAl2with the help of first-principles calculations

Journal of Physics Condensed Matter ◽

10.1088/0953-8984/20/32/325215 ◽

2008 ◽

Vol 20 (32) ◽

pp. 325215 ◽

Author(s):

Ashok K Verma ◽

P Modak ◽

Surinder M Sharma

Keyword(s):

High Pressure ◽

First Principles ◽

High Pressure Phase ◽

First Principles Calculations ◽

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Weak Intermolecular CH···N Hydrogen Bonding: Determination of 13CH–15N Hydrogen-Bond Mediated J Couplings by Solid-State NMR Spectroscopy and First-Principles Calculations

The Journal of Physical Chemistry A ◽

10.1021/acs.jpca.9b10726 ◽

2019 ◽

Vol 124 (3) ◽

pp. 560-572 ◽

Author(s):

Amy L. Webber ◽

Jonathan R. Yates ◽

Miri Zilka ◽

Simone Sturniolo ◽

Anne-Christine Uldry ◽

...

Keyword(s):

Hydrogen Bond ◽

Hydrogen Bonding ◽

Solid State ◽

Nmr Spectroscopy ◽

First Principles ◽

Solid State Nmr ◽

First Principles Calculations ◽

Solid State Nmr Spectroscopy

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Determination of the lowest-energy structure ofAg8from first-principles calculations

Physical Review A ◽

10.1103/physreva.72.045201 ◽

2005 ◽

Vol 72 (4) ◽

Author(s):

M. Pereiro ◽

D. Baldomir

Keyword(s):

First Principles ◽

Energy Structure ◽

First Principles Calculations

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First-principles structure determination of interface materials: TheNixInAsnickelides

Physical Review B ◽

10.1103/physrevb.92.054105 ◽

2015 ◽

Vol 92 (5) ◽

Author(s):

Georg Schusteritsch ◽

Steven P. Hepplestone ◽

Chris J. Pickard

Keyword(s):

Structure Determination ◽

First Principles ◽

Interface Materials

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Analysis of the determination of magnetic phase transition temperatures by the first-principles calculations

Journal of Magnetism and Magnetic Materials ◽

10.1016/s0304-8853(02)00352-9 ◽

2002 ◽

Vol 251 (1) ◽

pp. 29-37 ◽

Author(s):

Xing Gao ◽

Yu-mei Zhou ◽

Ding-sheng Wang

Keyword(s):

Phase Transition ◽

Magnetic Phase Transition ◽

First Principles ◽

Magnetic Phase ◽

Transition Temperatures ◽

First Principles Calculations ◽

Phase Transition Temperatures

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