Maximally localized generalized Wannier functions for composite energy bands
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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 ...
The spin-wave band structure of a two-dimensional square array of NiFe circular antidots (hole diameter 120 nm, periodicity 800 nm) is investigated. Brillouin light scattering experiments and band structure calculations, carried out by means of the dynamic ...
The ability of the phase-field-crystal (PFC) model to quantitatively predict atomistic defect structures in crystalline solids is addressed. First, general aspects of the PFC model are discussed within the context of obtaining quantitative results in solid ...
We present a method for accelerating GW quasi-particle (QP) calculations. This is achieved through the introduction of optimal basis sets for representing polarizability matrices. First the real-space products of Wannier like orbitals are constructed and t ...
A monolayer of a transition metal dichalcogenide such as WSe2 is a two-dimensional direct-bandgap valley-semiconductor(1,2) having an effective honeycomb lattice structure with broken inversion symmetry. The inequivalent valleys in the Brillouin zone could ...
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 ...
Cerium(III) and cerium(IV) both form formate complexes. However, the species in aqueous solution and the solid-state structures are surprisingly different. Ce(III) shows only mononuclear complexes in aqueous solution, whereas Ce(IV) forms a stable hexanucl ...
Several nitrosyl complexes of Fe and Co have been prepared using the sterically hindered Ar-nacnac ligand (Ar-nacnac = anion of [(2,6- diisopropylphenyl)NC(Me)]2CH). The dinitrosyliron complexes [Fe(NO)2(Ar-nacnac)] (1) and (Bu4N)[Fe(NO) 2(Ar-nacnac)] (2) ...
Tert-butyl-substituted diethynylallenes (DEAs) are ideal for the construction of novel topologies because undesirable reactions on the cumulenic moiety are suppressed. The authors developed the asym. synthesis of two shape-persistent enantiopure alleno-ace ...
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 ...