Results 261 to 270 of about 1,130,237 (294)

Interatomic Potentials From First-Principles Calculations

MRS Proceedings, 1992
ABSTRACTWe propose a new scheme to extract “optimal” interatomic potentials starting from a large number of atomic configurations (and their forces) obtained from first-principles calculations. The method appears to be able to overcome the difficulties encountered by traditional fitting approaches when using rich and complex analytical forms, and ...
ERCOLESSI, Furio, ADAMS J. B.
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First Principles Calculations

2018
Since the development of quantum mechanics, big efforts have been done in order to implement such knowledge for computational modeling. This has allowed predicting experimental results with an incredible accuracy.
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First-principles pseudopotential calculations of magnetic iron

Physical Review B, 1992
An ab initio pseudopotential density-functional study of magnetic iron using both the standard local-spin-density approximation and a generalized gradient-expansion approximation is described. The core-valence overlap in this material is found to be important and is treated carefully in the calculation.
, Zhu, , Wang, , Louie
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First-Principles Calculation

2019
This chapter describes the application of first-principles calculation to investigate the structure and properties of different classes of glasses. These include insulating glasses, three types of metallic glasses, and an example of an amorphous metal–organic framework as an emerging hybrid organic glass.
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First-principles calculation of the elastic constants of AlAs

Physical Review B, 1989
We use an ab initio pseudopotential method within the local-density approximation to determine the full set of elastic moduli of AlAs which have not been directly established experimentally. We find ${C}_{11}$=1.16, ${C}_{12}$=0.55, and ${C}_{44}$=0.57 Mbar, close to those known for GaAs.
, Chetty, , Muoz, , Martin
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First-principles calculation of Ga-based semiconductors

Physical Review B, 1995
The physical properties of the III-V semiconducting compounds, GaP, GaAs, and GaSb, have been calculated by employing a scalar relativistic version of the first-principles full-potential self-consistent linearized-muffin-tin-orbital method. The calculated values of the lattice parameters of the compounds are reproduced well within 2.6% of the measured ...
, Agrawal, , Yadav, , Kumar, , Agrawal
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The suppression of He bubble growth in Ni-Mo-Cr alloy by yttrium doping: Irradiation experiment combined with the first-principles calculation

Scripta Materialia, 2023
Jun Hui, Renduo Liu
exaly  

First-Principles Calculations

2022
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First Principles Calculations

2012
Jérôme Labille, Natalia Pelinovskaya, Céline Botta, Jean-Yves Bottero, Armand Masion, Dilip S. Joag, Richard G. Forbes, Sven Burger, Jan Pomplun, Frank Schmidt, Georgios Veronis, Maxim Sukharev, Muhammad A. Alam, Satish Kumar, Shinji Matsui, Walter Arnold, André Schirmeisen, Udo D. Schwarz, Hendrik Hölscher, Werner Baumgartner, Robert D. Bolskar, Gerard Tobias, Ernest Mendoza, Belén Ballesteros, Jia Grace Lu   +24 more
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First-Principles Calculations 1

2020
Hartwin Peelaers, Chris G. Van de Walle
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