Results 271 to 280 of about 1,854,178 (340)

First-principles calculation on the structural, elastic and thermodynamic properties of Ti-Al intermetallics

Materials Research Express, 2019
The structural, elastic, mechanical and thermodynamic properties of Ti-Al intermetallics (TAICs) including Ti3Al, TiAl, TiAl2, Ti2Al5 and TiAl3 have been systematically investigated through first-principles calculation.
Yulai Song, Zhi-he Dou, Ting’an Zhang, Yan Liu, Guocheng Wang   +4 more
semanticscholar   +1 more source

Gas adsorption on the pristine monolayer GeP3: A first-principles calculation

Vacuum, 2019
Monolayer GeP3 has promising applications due to a small indirect band gap and high carrier mobility (Nano Lett, 2017, 17, 1833–1838). By employing the first-principles calculation, we investigate the adsorption behavior of five representative gas ...
Binwei Tian, Taohua Huang, Jiyuan Guo, Huabing Shu, Ying Wang, J. Dai   +5 more
semanticscholar   +1 more source

First-principles calculations of hyperfine parameters

Physical Review B, 1993
Hyperfine parameters obtained from experimental techniques such as electron paramagnetic resonance contain a wealth of information about defects in semiconductors. Detailed structural information can only be extracted, however, if accurate calculations are available with which the experimental quantities can be compared.
, Van de Walle CG, , Blöchl
openaire   +2 more sources

First Principles NMR Calculations by Fragmentation

The Journal of Physical Chemistry A, 2007
The nuclear magnetic shielding tensor is a molecular property that can be computed from first principles. In this work we show that by utilizing the fragmentation approach, one is able to accurately compute this property for a large class of molecules.
Lee, A.M., Bettens, R.P.A.
openaire   +2 more sources

First-Principle Calculations of Large Fullerenes

Journal of Chemical Theory and Computation, 2008
State of-the-art density functional theory calculations have been performed for the large fullerenes C180, C240, C320, and C540 using the linear combination of Gaussian-type orbitals density functional theory (LCGTO-DFT) approach. For the calculations all-electron basis sets were employed.
Patrizia, Calaminici, Gerald, Geudtner, Andreas M, Köster   +2 more
openaire   +2 more sources

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.
openaire   +2 more sources

First-Principles Calculation of Stress

Physical Review Letters, 1983
A generalization of the virial theorem is presented for all components of the average stress tensor of arbitrary systems of interacting particles. Explicit expressions are given for local-density-functional calculations and the method is tested by ab initio pseudopotential calculations on silicon.
O. H. Nielsen, Richard M. Martin
openaire   +1 more source

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
openaire   +2 more sources

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.
openaire   +1 more source

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
openaire   +2 more sources