Maximally-localized Wannier functions in perovskites: Cubic BaTiO3
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This thesis consists of a theoretical analysis of charged domain walls in ferroelectrics based on Landau theory and the theory of semiconductors. First, the internal structure of a 180-degree charged domain wall is considered. It is shown that different re ...
Cylindrical BaTiO3 nanorods embedded in < 100 >-oriented SrTiO3 epitaxial film in a brushlike configuration are investigated in the framework of the Ginzburg-Landau-Devonshire model. It is shown that strain compatibility at BaTiO3/SrTiO3 interfaces keeps B ...
Localized Wannier functions provide an efficient and intuitive means by which to compute dielectric properties from first principles. They are most commonly constructed in a post-processing step, following total-energy minimization. Nonorthogonal generaliz ...
Superconductivity in F-doped LaFeAsO, Tc= 26 K was first reported by Kamihara et al in 2008. Following that, more iron-based superconductors, e.g., (Ba,K)Fe2As2, LiFeAs, and Fe1+yTe1-xSex were discovered. The new class of high Tc superconductors have attra ...
We present an ab initio study of the spin-resolved optical conductivity of two-dimensional (2D) group-VIB transition-metal dichalcogenides (TMDs). We carry out fully relativistic density-functional-theory calculations combined with maximally localized Wann ...
We present wannier90, a program for calculating maximally-localised Wannier functions (MLWF) from a set of Bloch energy bands that may or may not be attached to or mixed with other bands. The formalism works by minimising the total spread of the MLWF in re ...
wannier90 is a program for calculating maximally-localised Wannier functions (MLWFs) from a set of Bloch energy bands that may or may not be attached to or mixed with other bands. The formalism works by minimising the total spread of the MLWFs in real spac ...
When viewed as an elementary particle, the electron has spin and charge. When binding to the atomic nucleus, it also acquires an angular momentum quantum number corresponding to the quantized atomic orbital it occupies. Even if electrons in solids form ban ...
The electronic ground state of a periodic system is usually described in terms of extended Bloch orbitals, but an alternative representation in terms of localized "Wannier functions" was introduced by Gregory Wannier in 1937. The connection between the Blo ...
The fascinating properties of graphene, the first two-dimensional (2D) material, and the accompanying strong activity in the research community have sparked a renewed interest in related layered crystalline materials with unique electronic and optical prop ...
