Results 11 to 20 of about 15,563,102 (204)
Automating first-principles phase diagram calculations [PDF]
Journal of Phase Equilibria, 2002 Devising a computational tool that assesses the thermodynamic stability of materials is among the most important steps required to build a ``virtual laboratory'', where materials could be designed from first-principles without relying on experimental input.
van de Walle, A., Ceder, G.
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First-principles calculations as a new tool in steel research
, 2008 Great scepticism over the earliest applications of the first-principles theory to the calculation of the ground state properties of real systems in the 70’s and 80’s has gradually turned into a widespread belief in its quantitative accuracy and ...
Johansson, Börje, +2 more
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Exploiting periodic first-principles calculations in NMR spectroscopy of disordered solids [PDF]
, 2013 Much of the information contained within solid-state nuclear magnetic resonance (NMR) spectra remains unexploited because of the challenges in obtaining high-resolution spectra and the difficulty in assigning those spectra.
Ashbrook, Sharon Elizabeth +1 more
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First-principles calculations for topological quantum materials [PDF]
Nature Reviews Physics, 2021 26 pages, 7 ...
Jiewen Xiao, Binghai Yan
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First–Principles Calculations of Band Offsets in GaAs/AlAs System [PDF]
Progress in Physics of Applied Materials, 2022 The lattice-matched system (GaAs)n/(AlAs)n superlattice is calculated for two different values of n=3 and 6 within ab initio pseudopotential density-functional theory using Quantum Espresso package of program exploiting the ultra-soft atomic ...
Seiyed Hamid Reza Shojaei +1 more
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First principles semiclassical calculations of vibrational eigenfunctions [PDF]
The Journal of Chemical Physics, 2011 Vibrational eigenfunctions are calculated on-the-fly using semiclassical methods in conjunction with ab initio density functional theory classical trajectories. Various semiclassical approximations based on the time-dependent representation of the eigenfunctions are tested on an analytical potential describing the chemisorption of CO on Cu(100).
M. Ceotto +3 more
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DFT predictions of ferromagnetism in the AlC0.0625N0.9375 and AlC0.125N0.875 compounds
Results in Physics, 2015 We employed density functional theory (DFT) in order to study the structural, electronic, and magnetic properties of pure AlN and C-atom-doped AlN compounds. The calculations were carried out using the method based on pseudopotential, employed exactly as
J.F. Murillo G +2 more
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The electrochemical interface in first-principles calculations
Surface Science Reports, 2020 First-principles predictions play an important role in understanding chemistry at the electrochemical interface. Electronic structure calculations are straightforward for vacuum interfaces, but do not easily account for the interfacial fields and solvation that fundamentally change the nature of electrochemical reactions. Prevalent techniques for first-
Kathleen, Schwarz +1 more
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Results in Physics, 2023 Recently, the experimentally fabricated van der Waals bilayer heterostructure of WSe2/SnS2 was found to possess excellent electronic and optoelectronic applications in p-n diode, photodetector and transistor (Yang et al., Nat.
Cong Wang +3 more
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International Journal of Electrochemical Science, 2020 The regulation of the electrocatalytic activity of an iridium surface using a plasma activation treatment process has been studied experimentally and using first-principles calculations.
Yao Liang +3 more
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