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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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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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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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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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Interatomic Potentials From First-Principles Calculations
MRS Proceedings, 1992ABSTRACTWe 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 pseudopotential calculations of magnetic iron
Physical Review B, 1992An 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 of the elastic constants of AlAs
Physical Review B, 1989We 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, 1995The 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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