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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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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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Application of high-throughput first-principles calculations in ceramic innovation
Journal of Materials Science and Technology, 2021Jianqi Xi, Qian Li, Yanchun Zhou
exaly