Related papers: Work Function of Bismuth Telluride: First-Principl…
One method for determining the characteristic parameters of a hadron production source is to measure the Bose-Einstein correlation functions. In this study, we present fundamental concepts and formulas related to the Bose-Einstein…
We have performed a first principles study of structural, mechanical, electronic, and optical properties of orthorhombic Sb2S3 and Sb2Se3 compounds using the density functional theory within the local density approximation. The lattice…
The Work function (f)is fundamental for chemistry and electronics. Additionally, f can be used to examine the validity of the theoretical surfaces by comparing it with experimental f, even in the absence of long-range orders. In the…
A method is presented for calculating binding energies and other properties of extended interacting systems using the projected density of transitions (PDoT) which is the probability distribution for transitions of different energies…
We study within the many-body Green's function GW and Bethe-Salpeter formalisms the excitation energies of a paradigmatic model dipeptide, focusing on the four lowest-lying local and charge-transfer excitations. Our GW calculations are…
{\it Ab initio} potential energy and dipole moment surfaces are computed for sulfur trioxide (SO$_3$) at the CCSD(T)-F12b level of theory and appropriate triple-zeta basis sets. These surfaces are fitted and used, with a slight correction…
We calculate the one-loop effective potential at finite temperature for a system of massless scalar fields with quartic interaction $\lambda\phi^4$ in the framework of the boundary effective theory (BET) formalism. The calculation relies on…
Structural and optoelectronic properties of BaThO3 cubic perovskite are calculated using all electrons full potential linearized augmented plane wave (FP-LAPW) method. Wide and direct band gap, 5.7 eV, of the compound predicts that it can…
The compounds exhibit piezoelectricity, which demands to break inversion symmetry, and then to be a semiconductor. For $\mathrm{Ga_2O_3}$, the orthorhombic case ($\epsilon$-$\mathrm{Ga_2O_3}$) of common five phases breaks inversion…
Analyzing the equations for the unary distribution functions of the Bogolubov-Born-Green-Kirkwood-Yvon chain of equations for the equilibrium two-phase system consisting of binary mixture of simple liquids and gas mixture with plane…
The structural, electronic, and optical properties of a recently synthesized thorium compound Rb2Th7Se15 have been calculated in the density functional theory framework for the first time. The calculated direct band gap was 1.471 eV…
Very recent report [1] on observation of superconductivity in Bi4O4S3 could potentially reignite the search for superconductivity in a broad range of layered sulphides. We report here synthesis of Bi4O4S3 at 5000C by vacuum encapsulation…
We report direct first-principles density-functional calculations of the piezoelectric tensor $\tensor{d}$ relating polarization to applied stress for the binary compounds AlN, GaN, and InN. The values of $\tensor{d}$ are rather sensitive…
We study the Electroweak phase transition with the Standard Model effective field theory at finite temperature and finite density. Utilizing the dimensional reduction approach, we construct the tree dimensional thermal effective field…
At present, hydrogen-based compounds constitute one of the most promising classes of materials for applications as a phonon-mediated high-temperature superconductors. Herein, the behavior of the superconducting phase in tellurium hydride…
The simulations of field-evaporation processes for surface atoms on W(011) and Mo(011) surfaces are implemented using first-principles calculations based on the real-space finite-difference method. The threshold values of the external…
We propose a novel approach to model amorphous materials using a first principles density functional method while simultaneously enforcing agreement with selected experimental data. We illustrate our method with applications to amorphous…
Using the Wentzel-Kramers-Brillouin method, we derive a modified form of the Thomas-Fermi approximation to electron density. This new result enables us to calculate the details of the self-consistent ion cores, as well as the ionization…
First principles studies of multiferroic materials, such as bismuth ferrite (BFO), require methods that extend beyond standard density functional theory (DFT). The DFT+U method is one such extension that is widely used in the study of BFO.…
First principles calculations based on density functional theory are having an incerasing impact on our understanding of molecule-surface interactions. For example, calculations of the multi-dimensional potential energy surface have…