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Density functional theory and an experimentally-designed energy functional of electron density
(2016-01-01)
We herein demonstrate that capacitance spectroscopy (CS) experimentally allows access to the energy associated with the quantum mechanical ground state of many-electron systems. Priorly, electrochemical capacitance, C[ρ], ...
Electron momentum density and Compton profile by a semi-empirical approach
(Elsevier, 2015-03)
Here we propose a semi-empirical approach to describe with good accuracy the electron momentum densities and Compton profiles for a wide range of pure crystalline metals. In the present approach, we use an experimental ...
Hydrostatic and [001] uniaxial pressure on anatase TiO2 by periodic B3LYP-D* calculations
(2013-04-11)
The effect of high hydrostatic and [001] uniaxial pressures on TiO 2 anatase was studied under the framework of periodic calculations with the inclusion of DFT-D2 dispersion potential adjusted for this system (B3LYP-D*). ...
Hydrostatic and [001] uniaxial pressure on anatase TiO2 by periodic B3LYP-D* calculations
(2013-04-11)
The effect of high hydrostatic and [001] uniaxial pressures on TiO 2 anatase was studied under the framework of periodic calculations with the inclusion of DFT-D2 dispersion potential adjusted for this system (B3LYP-D*). ...
Normal state electronic properties of LaO1−xFxBiS2 superconductors
(Elsevier Science, 2016-05)
A good description of the electronic structure of BiS2-based superconductors is essential to understand their phase diagram, normal state and superconducting properties. To describe the first reports of normal state ...
Efectos de la radiación en las propiedades eléctricas del grafeno : estados topológicos de Floquet inducidos por láser
(2015-12)
Esta tesis está dedicada al estudio teórico del grafeno iluminado por un láser intenso. Nos enfocamos en efectos no perturbativos de la luz sobre el material, utilizando la teoría de Floquet. Mostramos cómo un láser puede ...
Numerical study of the spherically symmetric Gross-Pitaevskii equation in two space dimensions
(2000-08-01)
The Gross-Pitaevskii equation for Bose-Einstein condensation (BEC) in two space dimensions under the action of a harmonic oscillator trap potential for bosonic atoms with attractive and repulsive interparticle interactions ...
THE LIMITS OF THE EXTENDED HÜCKEL THEORY TO CALCULATE THE TOTAL DENSITY OF STATES OF MEDIUM-SIZED MOLECULES
(Sociedad Chilena de Química, 2006)
Theory of non-steady state electrical characteristics of metal-insulator-metal structures with schottky barriers and exponentially distributed impurity states
(1996-12-01)
We discuss non-steady state electrical characteristics of a metal-insulator-metal structure. We consider an exponential distribution (in energy) of impurity states in addition to impurity states at a single energy level ...