Results 251 to 260 of about 952,884 (290)

SAKE: first-principles electron transport calculation code

Journal of Physics: Condensed Matter, 2020
We developed and implemented a numerical code called SAKE, which stands for (simulation code for atomistic Kohn-Sham equation). We developed it for first-principle electron transport calculations based on density-functional theory and non-equilibrium Green's function formalism.
H Takaki, N Kobayashi, K Hirose
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First principles surface phonon calculations

Journal of Electron Spectroscopy and Related Phenomena, 1990
Abstract Advances in computer speeds and computational techniques have enabled us to calculate total energies and forces at crystalline surfaces with a high degree of accuracy from first principles self-consistent calculations. These techniques have been used to study the geometries and surface force constants on the low-indexed faces of Al, Na, Ag ...
Ho, K. M., Bohnen, K. P.
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HfNi and its hydrides – First principles calculations

International Journal of Hydrogen Energy, 2010
Abstract Hydrogen induced modifications to the structural, electronic and bonding properties of HfNi are investigated by performing first principles calculations. The full-potential linearized augmented plane waves (FP-LAPW) code based on the density functional theory (DFT) was used.
Ćirić, Katarina D., Koteski, Vasil J., Stojić, Dragica Lj., Radaković, Jana, Ivanovski, Valentin N.   +4 more
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First-Principles Calculation of Self-Diffusion Coefficients

Physical Review Letters, 2008
We demonstrate a first-principles method to compute all factors entering the vacancy-mediated self-diffusion coefficient. Using density functional theory calculations of fcc Al as an illustrative case, we determine the energetic and entropic contributions to vacancy formation and atomic migration.
M, Mantina, Y, Wang, R, Arroyave, L Q, Chen, Z K, Liu, C, Wolverton   +5 more
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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 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 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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First Principles Calculations of Paramagnetic NMR Shifts

ChemInform, 2005
AbstractFor Abstract see ChemInform Abstract in Full Text.
Moon, Seongho, Patchkovskii, Serguei
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First principles calculations for defects in U

Journal of Physics: Condensed Matter, 2010
Uranium (U) exhibits a high temperature body-centered cubic (bcc) allotrope that is often stabilized by alloying with transition metals such as Zr, Mo, and Nb for technological applications. One such application involves U-Zr as nuclear fuel, where radiation damage and diffusion (processes heavily dependent on point defects) are of vital importance ...
B, Beeler, B, Good, S, Rashkeev, C, Deo, M, Baskes, M, Okuniewski   +5 more
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First principles calculations of T in superconductors

Physica B+C, 1982
We discuss the present status of first principles calculations of Tc. Emphasis is given to those parts of the theory which have not yet found a satisfactory solution.
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