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

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 ◽

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 ◽

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 ◽

Cited By ~ 4

Author(s):

Ashok K Verma ◽

P Modak ◽

Surinder M Sharma

Keyword(s):

High Pressure ◽

First Principles ◽

High Pressure Phase ◽

Pressure Phase

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 ◽

Cited By ~ 1

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 ◽

Solid State Nmr Spectroscopy

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

Physical Review A ◽

10.1103/physreva.72.045201 ◽

2005 ◽

Vol 72 (4) ◽

Cited By ~ 30

Author(s):

M. Pereiro ◽

D. Baldomir

Keyword(s):

First Principles ◽

Energy Structure ◽

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 ◽

Periodic continuum solvation model integrated with first-principles calculations for solid surfaces

Progress in Natural Science Materials International ◽

10.1016/j.pnsc.2017.03.003 ◽

2017 ◽

Vol 27 (2) ◽

pp. 283-288 ◽

Cited By ~ 3

Author(s):

Wen-Jin Yin ◽

Matthias Krack ◽

Xibo Li ◽

Li-Zhen Chen ◽

Li-Min Liu

Keyword(s):

First Principles ◽

Solid Surfaces ◽

Continuum Solvation ◽

Solvation Model ◽

Continuum Solvation Model

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 ◽

Cited By ~ 3

Author(s):

Xing Gao ◽

Yu-mei Zhou ◽

Ding-sheng Wang

Keyword(s):

Phase Transition ◽

Magnetic Phase Transition ◽

First Principles ◽

Magnetic Phase ◽

Transition Temperatures ◽

Phase Transition Temperatures

Determination of the structure ofγ-alumina from interatomic potential and first-principles calculations: The requirement of significant numbers of nonspinel positions to achieve an accurate structural model

Physical Review B ◽

10.1103/physrevb.71.224115 ◽

2005 ◽

Vol 71 (22) ◽

Cited By ~ 111

Author(s):

Gianluca Paglia ◽

Andrew L. Rohl ◽

Craig E. Buckley ◽

Julian D. Gale

Keyword(s):

First Principles ◽

Structural Model ◽

Interatomic Potential ◽

Formation of hybrid ABX3perovskite compounds for solar cell application: first-principles calculations of effective ionic radii and determination of tolerance factors

Dalton Transactions ◽

10.1039/c6dt04796c ◽

2017 ◽

Vol 46 (11) ◽

pp. 3500-3509 ◽

Cited By ~ 64

Author(s):

Markus Becker ◽

Thorsten Klüner ◽

Michael Wark

Keyword(s):

Solar Cell ◽

Charge Density ◽

First Principles ◽

Stability Criteria ◽

Ionic Radii ◽

Solar Cell Application ◽

Molecular Cations ◽

Tolerance Factors

Stability criteria of potential ABX3perovskite compounds are calculated using charge-density dependent effective ionic radii of molecular cations.