Error estimates for solid-state density-functional theory predictions: an overview by means of the ground-state elemental crystals
K Lejaeghere, V Van Speybroeck… - Critical reviews in …, 2014 - Taylor & Francis
Predictions of observable properties by density-functional theory calculations (DFT) are
used increasingly often by experimental condensed-matter physicists and materials …
used increasingly often by experimental condensed-matter physicists and materials …
A review of recent progress in thermoelectric materials through computational methods
Reducing our overwhelming dependence on fossil fuels requires groundbreaking
innovations in increasing our efficiency in energy consumption for current technologies and …
innovations in increasing our efficiency in energy consumption for current technologies and …
Van der Waals density functionals applied to solids
The van der Waals density functional (vdW-DF) of M. Dion [Phys. Rev. Lett. 92, 246401
(2004)] PRLTAO 0031-9007 10.1103/PhysRevLett. 92.246401 is a promising approach for …
(2004)] PRLTAO 0031-9007 10.1103/PhysRevLett. 92.246401 is a promising approach for …
[图书][B] Density functional theory
E Engel - 2011 - Springer
This book emerged from a course on density functional theory (DFT), first given at the
University of Munich more than a decade ago. The course was based on the classic texts by …
University of Munich more than a decade ago. The course was based on the classic texts by …
Rungs 1 to 4 of DFT Jacob's ladder: Extensive test on the lattice constant, bulk modulus, and cohesive energy of solids
A large panel of old and recently proposed exchange-correlation functionals belonging to
rungs 1 to 4 of Jacob's ladder of density functional theory are tested (with and without a …
rungs 1 to 4 of Jacob's ladder of density functional theory are tested (with and without a …
Transport Properties and High Thermopower of SnSe2: A Full Ab-Initio Investigation
Motivated by the observation that many known layered chalcogenides show promising
thermoelectric properties, we investigate the similar properties of SnSe2 by solving the …
thermoelectric properties, we investigate the similar properties of SnSe2 by solving the …
Electronic structure of solids with WIEN2k
K Schwarz, P Blaha, SB Trickey - Molecular Physics, 2010 - Taylor & Francis
Aspects of the progress over the last 40–50 years in calculating the electronic structure of
solids and surfaces are sketched in the context of collaboration on the code now called …
solids and surfaces are sketched in the context of collaboration on the code now called …
[HTML][HTML] Communication: Effect of the orbital-overlap dependence in the meta generalized gradient approximation
We study for the first time the effect of the dependence of meta generalized gradient
approximation (MGGA) for the exchange-correlation energy on its input, the kinetic energy …
approximation (MGGA) for the exchange-correlation energy on its input, the kinetic energy …
A van der Waals Density Functional Study of MoO3 and Its Oxygen Vacancies
The electronic structure of layered molybdenum trioxide MoO3 is highly sensitive to changes
in oxygen stoichiometry as Mo6+ has an empty 4d shell. Applications of MoO3 are …
in oxygen stoichiometry as Mo6+ has an empty 4d shell. Applications of MoO3 are …
Thermal expansion tensors, Grüneisen parameters and phonon velocities of bulk MT 2 (M= W and Mo; T= S and Se) from first principles calculations
Y Ding, B Xiao - Rsc Advances, 2015 - pubs.rsc.org
We calculated the phonon spectra of several 2H-MT2 structures using the density functional
perturbation theory (DFPT). The symmetry properties of phonon modes are analyzed. The …
perturbation theory (DFPT). The symmetry properties of phonon modes are analyzed. The …