Results 281 to 290 of about 1,854,178 (340)

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 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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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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Deterministic proton dose calculation from first principles

Physics in Medicine & Biology, 2018
The purpose of this paper is to find a deterministic pencil beam algorithm that computes, from first principles, the dose in some region of interest when a known heterogeneous terrain is irradiated by known proton beams. The terrain is discretized into slabs perpendicular to the nominal beam direction.
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Photocatalytic oxygen evolution from low-bandgap conjugated microporous polymer nanosheets: a combined first-principles calculation and experimental study.

Nanoscale, 2017
Lei Wang, Yangyang Wan, Yanjun Ding, Yuchen Niu, Y. Xiong, Xiaojun Wu, Hangxun Xu   +6 more
semanticscholar   +1 more source

First-Principles Calculations

2022
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