scholarly journals Erratum: Efficient electronic passivation scheme for computing low-symmetry compound semiconductor surfaces in density-functional theory slab calculations [Phys. Rev. Materials 5 , 044605 (2021)]

2022 ◽  
Vol 6 (1) ◽  
Author(s):  
Su-Hyun Yoo ◽  
Liverios Lymperakis ◽  
Jörg Neugebauer
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Compound Semiconductor ◽  
Semiconductor Surfaces ◽  
Functional Theory ◽  
Low Symmetry

Density functional theory calculations for the band gap and formation energy of Pr4−xCaxSi12O3+xN18−x; a highly disordered compound with low symmetry and a large cell size

2017 ◽  
Vol 19 (25) ◽  
pp. 16702-16712 ◽  
Author(s):  
Sung Un Hong ◽  
Satendra Pal Singh ◽  
Myoungho Pyo ◽  
Woon Bae Park ◽  
Kee-Sun Sohn
Keyword(s):  
Density Functional Theory ◽  
Dft Calculations ◽  
Band Gap ◽  
Cell Size ◽  
Density Functional ◽  
Formation Energy ◽  
Density Functional Theory Calculations ◽  
Large Cell ◽  
Functional Theory ◽  
Low Symmetry

A pragmatic strategy adopted to find a suitable configuration for DFT calculations of a disordered compound, Pr4−xCaxSi12O3+xN18−x, to obtain an acceptable band gap.

scholarly journals Новая возможная структура силицида Mg-=SUB=-2-=/SUB=-Si под давлением

2018 ◽  
Vol 60 (5) ◽  
pp. 864
Author(s):  
Ю.В. Луняков
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Lattice Parameters ◽  
Evolutionary Search ◽  
Functional Theory ◽  
The Density Functional Theory ◽  
Symmetry Structure ◽  
Experimental Values ◽  
Low Symmetry

AbstractAs a result of an evolutionary search based on the density functional theory, a new low-symmetry structure of silicide Mg_2Si under pressure was discovered. This structure can exist along with the known structures of the symmetry Pnma and P63/mmc and is stable at a pressure of about 20 GPa. The lattice parameters of the discovered structure are in better agreement with the experimental values than the lattice parameters of the known structures.

Doping effects on the geometric and electronic structure of tin clusters

2019 ◽  
Vol 21 (44) ◽  
pp. 24478-24488 ◽  
Author(s):  
Martin Gleditzsch ◽  
Marc Jäger ◽  
Lukáš F. Pašteka ◽  
Armin Shayeghi ◽  
Rolf Schäfer
Keyword(s):  
Density Functional Theory ◽  
Electronic Structure ◽  
Density Functional ◽  
Beam Deflection ◽  
Functional Theory ◽  
Doping Effects ◽  
Depth Analysis ◽  
Trajectory Simulations

In depth analysis of doping effects on the geometric and electronic structure of tin clusters via electric beam deflection, numerical trajectory simulations and density functional theory.

What correlation effects are covered by density functional theory?

2000 ◽  
Vol 98 (20) ◽  
pp. 1639-1658 ◽  
Author(s):  
Yuan He, Jurgen Grafenstein, Elfi Kraka,
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Correlation Effects ◽  
Functional Theory
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