Related papers: Effective masses and complex dielectric function o…
In this contribution we study the accuracy of various forms of electron effective mass equation in reproducing spectral and spin-related features of quantum dot systems. We compare the results of the standard 8 band k.p model to those…
The toolbox for imaging molecules is well-equipped today. Some techniques visualize the geometrical structure, others the electron density or electron orbitals. Molecules are many-body systems for which the correlation between the…
The optical response functions and band structures of LiCoO$_2$ are studied at different levels of approximation, from density functional theory (DFT) in the generalized gradient approximation (GGA) to quasiparticle self-consistent QS$GW$…
The electronic structure and thermopower ($\alpha$) behavior of LaFeO$_{3}$ compound were investigated by combining the ab-initio electronic structures and Boltzmann transport calculations. LSDA plus Hubbard U (U = 5 eV) calculation on…
This is a full-paper of the paper(Physica C341-348, 259(2000)) published previously. The effective charge and the Coulomb energy are justified by means of measurement. Theoretical calculations of the effective mass depending on band filling…
We calculate the conductivity associated with the anomalous propagation of a surface acoustic wave above a two-dimensional electron gas at $\nu=1/2$. Murthy-Shankar's middle representation is adopted and a contribution to the response…
The quasiparticle effective mass $m^\ast$ of interacting electrons is a fundamental quantity in the Fermi liquid theory. However, the precise value of the effective mass of uniform electron gas is still elusive after decades of research.…
The electronic structure of fluorite crystals are studied by means of density functional theory within the local density approximation for the exchange correlation energy. The ground-state electronic properties, which have been calculated…
Crystalline structures, zone-center phonon modes, and the related dielectric response of the three low-pressure phases of HfO2 have been investigated in density-functional theory using ultrasoft pseudopotentials and a plane-wave basis. The…
The calculations of electronic transport coefficients and optical properties require a very dense interpolation of the electronic band structure in reciprocal space that is computationally expensive and may have issues with band crossing…
The electronic band structure of V$_2$O$_5$ is calculated using an all-electron quasiparticle self-consistent (QS) $GW$ method, including electron-hole ladder diagrams in the screening of $W$. The optical dielectric function calculated with…
The electron spectrum in a uniform nanowire with a hexagonal cross-section is calculated by means of a numerical diagonalization of the effective-mass Hamiltonian. Two basis sets are utilized. The wave-functions of low-lying states are…
Normal state resistivity and Hall effect are shown to be successfully modeled by a two-band model of holes and electrons that is applied self-consistently to (i) DC transport data reported for eight bulk-crystal and six oriented-film…
Geometry, whether on the atomic or nanoscale, is a key factor for the electronic band structure of materials. Some specific geometries give rise to novel and potentially useful electronic bands. For example, a honeycomb lattice leads to…
We report precision measurements of the effective mass m* in high-quality bilayer graphene using the temperature dependence of the Shubnikov-de Haas oscillations. In the density range of 0.7 x 10^12/cm^2 < n < 4.1 x 10^12 /cm^2, both the…
We determine the density-dependent electron mass, m*, in two-dimensional (2D) electron systems of GaAs/AlGaAs heterostructures by performing detailed low-temperature Shubnikov deHaas measurements. Using very high quality transistors with…
We discuss the methodology of quantum Monte Carlo calculations of the effective mass based on the static self energy, $\Sigma(k,0)$. We then use variational Monte Carlo calculations of $\Sigma(k,0)$ of the homogeneous electron gas at…
Using density-functional theory with ultrasoft pseudopotentials, we previously investigated the structural and electronic properties of the low-pressure (cubic, tetragonal, and monoclinic) phases of ZrO2 and HfO2, in order to elucidate…
The linear combination of atomic orbitals (LCAO) is a standard method for studying solids and molecules, it is also known as the tight$-$binding (TB) method. In most of the implementations only the basis set and the coupling constants are…
The band structures of the periodic nanotube junctions are investigated by the effective mass theory and the tight binding model. The periodic junctions are constructed by introducing pairs of a pentagonal defect and a heptagonal defect…