Ab initio study of the work functions of elemental metal crystals
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This work generalizes the one-step model previously developed on fcc-bcc martensitic transformations to the larger family of phase transitions in the fcc-bcc-hcp system. The angular distortive matrices are calculated for the bcc-fcc, bcc-hcp and fcc-hcp tr ...
Portlandite is an important constituent of cementitious materials. Consequently the growth of portlandite is of great interest to fully understand the hydration of cement, a process still posing many scientific challenges. In this paper the growth of portl ...
A theoretical description of spin current injection from a nonmagnetic layer into a magnetic one is presented, with the main emphasis on the description and determination of the penetration depth of spin current component transverse to the magnetization. T ...
The ab initio calculation of charged supercells within density-functional theory is a necessary step to access several important properties of matter. The relaxation volume of charged point defects or the partial molar volume of ions in solution are two su ...
The material ZrTe3 is a well-known example of an incommensurate periodic lattice distortion (PLD) at low temperatures due to a charge density wave (CDW). Previous studies have found a sharp boundary as a function of pressure between CDW below 5 GPa and bul ...
Energy functionals which depend explicitly on orbital densities, rather than on the total charge density, appear when applying self-interaction corrections to density-functional theory; this is, e.g., the case for Perdew-Zunger and Koopmans-compliant funct ...
Using the dynamical matrix of a crystal obtained from ab initio calculations, we have evaluated the strength of the dynamic flexoelectric effect and found it comparable to that of the static bulk flexoelectric effect, in agreement with earlier order-of-mag ...
The aim of this project is to compute the spin wave dispersion of the Sr2Cu3O4Cl2 like lattice. After having introduced the necessary theoretical elements and the crystallographic structure of Sr2Cu3O4Cl2, we will first calculate the couplings between two ...
The transition-metal dichalcogenide 1T-TiSe2 is a quasi-two-dimensional layered material with a charge density wave (CDW) transition temperature of T-CDW approximate to 200 K. Self-doping effects for crystals grown at different temperatures introduce struc ...
We investigate the dependence of band dispersion of the quantum spin Hall effect (QSHE) edge states in the Kane-Mele model on crystallographic orientation of the edges. Band structures of the one-dimensional honeycomb lattice ribbons show the presence of t ...
