Results 71 to 80 of about 174,741 (346)
Ab Initio Calculation of Spin Gap Behavior in CaV4O9
, 1999 Second neighbor dominated exchange coupling in CaV4O9 has been obtained from ab initio density functional (DF) calculations. A DF-based self-consistent atomic deformation model reveals that the nearest neighbor coupling is small due to strong ...
Albrecht M. +24 more
core +1 more source
First principle theory of correlated transport through nano-junctions [PDF]
, 2004 We report the inclusion of electron-electron correlation in the calculation of transport properties within an ab initio scheme. A key step is the reformulation of Landauer's approach in terms of an effective transmittance for the interacting electron ...
Caldas, M. J. +6 more
core +4 more sources
Advanced Functional Materials, EarlyView.Permanent magnets derive their extraordinary strength from deep, universal electronic‐structure principles that control magnetization, anisotropy, and intrinsic performance. This work uncovers those governing rules, examines modern modeling and AI‐driven discovery methods, identifies critical bottlenecks, and reveals electronic fingerprints shared ...
Prashant Singh
wiley +1 more source
Electron Mobility in CdSexTe1-x (x = 0.25) Solid Solution: Ab Initio Calculation
Фізика і хімія твердого тіла, 2020 In this paper an assessment of the quality of a solid solution of CdSexTe1-x is done by study of itstransport properties. The description of the kinetic phenomena is carried on the base of the wave functionand self-consistent potential for solid solution
O. P. Malyk, S. V. Syrotyuk
doaj +1 more source
Stacking‐Engineered Magnonic Topology and Transport in Honeycomb Homobilayers
Advanced Functional Materials, EarlyView.ABSTRACT Topological magnons have emerged as a promising platform for dissipationless bosonic transport. However, a straightforward and effective strategy to engineer such topological states in real materials has yet to be fully realized. Here, a general scheme for controlling magnonic topological states via stacking engineering in van der Waals ...
Xiaoran Feng +6 more
wiley +1 more source
Calculation of the free energy and cooperativity of protein folding. [PDF]
PLoS ONE, 2007 Calculation of the free energy of protein folding and delineation of its pre-organization are of foremost importance for understanding, predicting and designing biological macromolecules.
Alex Kentsis +3 more
doaj +1 more source
Polarization-based calculation of the dielectric tensor of polar crystals
, 1997 We present a novel method for the calculation of the static and electronic dielectric tensor of polar insulating crystals based on concepts from the modern theory of dielectric polarization.
Bernardini, Fabio +2 more
core +1 more source
High Entropy Wide‐Bandgap Borates with Broadband Luminescence and Large Nonlinear Optical properties
Advanced Functional Materials, EarlyView.High‐entropy rare‐earth borates exhibit excellent nonlinear optical and broadband luminescence properties arising from multi‐component doping, chemical disorder, increased configurational entropy, and increased lattice and electronic anharmonicity. This formulation enabled us to obtain a large, environmentally stable single crystal with 3X higher laser‐
Saugata Sarker +14 more
wiley +1 more source
Ab initio calculations with the dynamical vertex approximation
, 2011 We propose an approach for the ab initio calculation of materials with strong electronic correlations which is based on all local (fully irreducible) vertex corrections beyond the bare Coulomb interaction.
Anisimov +52 more
core +1 more source
Ab initio calculations to support accurate modelling of the rovibronic spectroscopy calculations of vanadium monoxide (VO) [PDF]
, 2016 Accurate knowledge of the rovibronic near-infrared and visible spectra of vanadium monoxide (VO) is very important for studies of cool stellar and hot planetary atmospheres. Here, the required ab initio dipole moment and spin-orbit coupling curves for VO
McKemmish, Laura K. +2 more
core +3 more sources