Related papers: Work Function of Bismuth Telluride: First-Principl…
We present a theoretical study of the structural, electronic and transport properties of bulk Bi2Te3 within density functional theory taking into account the van der Waals interactions (vdW) and the quasiparticle self-energy corrections. It…
We prove that the electron density function of a real physical system can be uniquely determined by its values on any finite subsystem. This establishes the existence of a rigorous density-functional theory for any open electronic system.…
A first-principles approach is introduced to calculate electron field emission characteristics of nanostructures, based on the nonequilibrium Green function technique combined with the density functional theory. The method employs…
The surface structure of the prototypical topological insulator Bi2Se3 is determined by low-energy electron diffraction and surface X-ray diffraction at room temperature. Both approaches show that the crystal is terminated by an intact…
A theoretical study of the newly identified Ti5Al2C3 belonging to the MAX phases has been performed by using the first-principles pseudopotential plane-wave method within the generalized gradient approximation (GGA). The energy band…
The pressure-induced phase transition of bismuth telluride, Bi2Te3, has been studied by synchrotron x-ray diffraction measurements at room temperature using a diamond-anvil cell (DAC) with loading pressures up to 29.8 GPa. We found a…
The dielectric properties of Bi$_2$Te$_3$, a layered compound crystallizing in a rhombohedral structure, are investigated by means of first-principles calculations at the random phase approximation level. A special attention is devoted to…
An effective Hamiltonian for the ferroelectric transition in $PbTiO_3$ is constructed from first-principles density-functional-theory total-energy and linear-response calculations through the use of a localized, symmetrized basis set of…
Thermoelectric (TE) technology enables direct heat-to-electricity conversion and is gaining attention as a clean, fuel-saving, and carbon-neutral solution for industrial, automotive, and marine applications. Despite nearly a century of…
BaTiO3 (BTO) is one of the most interesting classes of perovskite materials. The present study has been complied to explore some physical properties such as mechanical, vibrational, thermo-physical, and temperature dependent thermodynamic…
The high-pressure behavior of silicon telluride (Si2Te3), a two-dimensional (2D) layered material, was investigated using synchrotron X-ray powder diffraction in a diamond anvil cell to 11.5 GPa coupled with first-principles theory. Si2Te3…
Thermoelectric performance is of interest for numerous applications such as waste heat recovery and solid state energy conversion, and will be seen to be closely connected to topological insulator behavior. In this context we here report…
Materials with ring-shaped electronic bands are promising thermoelectric candidates, since their unusual dispersion shape is predicted to give large power factors. While previous calculations of these materials have relied on the assumption…
A method for the calculation of the temperature dependence of dielectric and piezoelectric responses, based on the use of a first-principles effective Hamiltonian, is described. Results are presented for the ferroelectric perovskite PbTiO3.…
In material modeling, the calculation speed using the empirical potentials is fast compared to the first principle calculations, but the results are not as accurate as of the first principle calculations. First principle calculations are…
Large scale first-principles calculations based on density functional theory (DFT) employing two different methods (atomic orbitals and plane wave basis sets) were used to study the energetics, geometry, the electronic charge redistribution…
This is the first report on the enhanced thermoelectric (TE) properties of novel Bi2S3-Bi nanocomposites synthesized using a one-step polyol method at different reaction temperatures (TRe) and time. They are well-characterized as…
We investigate the electronic structure of the transition-metal oxide YVO3 by a hybrid first-principles scheme. The density-functional theory with the local-density-approximation by using the local muffin-tin orbital basis is applied to…
The construction of a reliable potential for GeO2, from first-principles, is described. The obtained potential, which includes dipole polarization effects, is able to reproduce all the studied properties (structural, dynamical and…
Ab initio techniques are used to calculate the effective work function (Weff) of a TiN/HfO2/SiO2/Si stack representing a metal-oxide-semiconductor (MOS) transistor gate taking into account first order many body effects. The required band…