ab initio calculations
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Thermodynamic assessment of the Ga–La and Ga–Pr systems supported by ab-initio calculations

Calphad ◽  
2022 ◽  
Vol 76 ◽  
pp. 102387
Author(s):  
S. Boudraa ◽  
Y. Djaballah ◽  
Y. Mansouri ◽  
A. Belgacem Bouzida
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Thermodynamic Assessment

scholarly journals Ab initio calculations of material properties for modeling debris: FY21 Progress Report

2022 ◽  
Author(s):  
David Abrecht ◽  
Pablo Moresco ◽  
Erik Nykwest ◽  
Ashley Shields
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Material Properties ◽  
Progress Report

Chalcogens’ impurities and a single F-center in perovskite SrHfO3 compound: Ab initio calculations

2022 ◽  
Vol 138 ◽  
pp. 106271
Author(s):  
S. Dahbi ◽  
N. Tahiri ◽  
O. El Bounagui ◽  
H. Ez-Zahraouy
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
F Center

Al coverage of AlN(0001) surface and Al vapor pressure – Thermodynamic assessment based on ab initio calculations

2022 ◽  
Vol 203 ◽  
pp. 111159
Author(s):  
Pawel Strak ◽  
Ashfaq Ahmad ◽  
Pawel Kempisty ◽  
Jacek Piechota ◽  
Konrad Sakowski ◽  
...  
Keyword(s):  
Vapor Pressure ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Thermodynamic Assessment

scholarly journals Ab initio calculations in atoms, molecules, and solids, treating spin–orbit coupling and electron interaction on an equal footing

2022 ◽  
Vol 156 (1) ◽  
pp. 014107
Author(s):  
Brandon Eskridge ◽  
Henry Krakauer ◽  
Hao Shi ◽  
Shiwei Zhang
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Orbit Coupling ◽  
Electron Interaction ◽  
Spin Orbit Coupling ◽  
Spin Orbit ◽  
Equal Footing

scholarly journals Accurate ab initio calculations of RaF electronic structure appeal to more laser-spectroscopical measurements.

2022 ◽  
Author(s):  
Andrei Zaitsevskii ◽  
Leonid V Skripnikov ◽  
Nikolai Sergeevich Mosyagin ◽  
Timur Isaev ◽  
Robert Berger ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Ab Initio Calculations ◽  
Ab Initio

First-principles study of stability and electronic properties of single-element 2D materials

Doklady BGUIR ◽  
2022 ◽  
Vol 19 (8) ◽  
pp. 92-98
Author(s):  
D. C. Hvazdouski
Keyword(s):  
Mechanical Properties ◽  
Ab Initio Calculations ◽  
First Principles ◽  
Low Temperatures ◽  
Software Package ◽  
Phonon Dispersion ◽  
2D Materials ◽  
Single Element ◽  
Displacement Method ◽  
Phonon Dispersion Curves

We have estimated stability of single-element 2D materials (C2, N2, Si2, P2, Ge2, As2, Sn2, Sb2, Pb2, and Bi2) by ab initio calculations. The calculations of structural and mechanical properties of 2D materials were performed using the VASP software package. The results of calculations of stiffness tensors, Young's modulus, and Poisson's ratios show that all studied single-element 2D materials are mechanically stable. Dynamic stability was investigated by calculating the phonon dispersion of the materials using the finite displacement method. Only Pb2 has imaginary modes in the phonon dispersion curves and therefore it has dynamic unstable structure at low temperatures. The analysis of the band structures indicates the presence of insulators (N2), semiconductors (P2, As2, Bi2, Sb2), semimetals, and metals among the studied group of single-element 2D materials.

scholarly journals Converged ab initio calculations of heavy nuclei

2022 ◽  
Vol 105 (1) ◽  
Author(s):  
T. Miyagi ◽  
S. R. Stroberg ◽  
P. Navrátil ◽  
K. Hebeler ◽  
J. D. Holt
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Heavy Nuclei
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