Related papers: Work Function of Bismuth Telluride: First-Principl…
Different computational scheme for calculating surface integrals in anisotropic Brillouin zones are compared. The example of the transport distribution function (plasma frequency) of the thermoelectric Material \BiTe near the band edges…
Ab initio calculations based on the Density Functional Theory are used to show that the Debye frequency is a linear function of density to a high accuracy for several elemental solids at pressures (at least) up to 360 GPa. This implies that…
An additive manufacturing (AM) process, like laser powder bed fusion, allows for the fabrication of objects by spreading and melting powder in layers until a freeform part shape is created. In order to improve the properties of the material…
A first-principles density-functional-theory method has been used to reinvestigate the mechanical and dynamical stability of the metallic phase of AlH3 between 65-110 GPa. The electronic properties and phonon dynamics as a function of…
We show that classical density functional theory can be based on the constrained search method [M. Levy, Proc. Natl. Acad. Sci. 76, 6062 (1979)]. From the Gibbs inequality one first derives a variational principle for the grand potential as…
Using the density functional theory (DFT) based first-principles investigation, the structural, mechanical, hardness, elastic anisotropy, optoelectronic, and thermal properties of cubic KB2H8 have been studied within the uniform pressure…
Transition-metal dichalcogenides (TMDs) are promising for two-dimensional (2D) semiconducting devices and novel phenomena. For 2D applications, their work function, ionization energy, and electron affinity are required as a function of…
We use state-of-the art GW-BSE formalism to study electronic structure and optical properties of oxygen vacancies in $\alpha$-alumina. Many body perturbation theory within GW approximation in recent years have been used extensively to study…
Accurate first-principles predictions of the structural, electronic, magnetic, and electrochemical properties of cathode materials can be key in the design of novel efficient Li-ion batteries. Spinel-type cathode materials Li$_x$Mn$_2$O$_4$…
We investigate the electronic structure, dielectric and optical properties of bismuth tellurohalides BiTeX (X = I, Cl, Br) by means of all-electron density functional theory. In particular, we present the ab initio conductivities and…
In recent years, methods have been developed that allow first-principles electronic-structure calculations to be carried out under conditions of fixed electric field. For some purposes, however, it is more convenient to work at fixed…
The effective potential of $\lambda\phi^4_{1+3}$ model with both sign of parameter $m^2$ is evaluated at T=0 by means of a simple but effective method for regularization and renormalization. Then at $T\ne 0$, the effective potential is…
Electromechanics in fluids describes the response of the number density to electric fields, and thus provides a powerful means by which to control the behavior of liquids. While continuum approaches have proven successful in describing…
The \Hermes experiment has investigated the tensor spin structure of the deuteron using the 27.6 GeV/c positron beam of \Hera. The use of a tensor polarized deuteron gas target with only a negligible residual vector polarization enabled the…
In this Letter we present first principle calculation of surface energies of rock-salt (B1), zinc-blende (B3), and wurtzite (B4) AlN allotropes. Out of several low-index facets, the highest energies are obtained for mono-atomic surfaces…
We compute the complete one-loop finite temperature effective potential for electroweak symmetry breaking in the Standard Model with a Higgs potential supplemented by higher dimensional operators as generated for instance in composite Higgs…
In this Chapter we provide an overview of the current first-principles perspective on flexoelectric effects in crystalline solids. We base our theoretical formalism on the long-wave expansion of the electrical response of a crystal to an…
Recently, the BESIII experiment renewed the interest on baryon form factors by measuring the modulus and phase of the ratio $G_E^\Lambda/G_M^\Lambda$ between the electric and the magnetic $\Lambda$ form factors with unprecedented accuracy.…
Three dimensional topological insulator bismuth selenide (Bi2Se3) is expected to possess strong spin-orbit coupling and spin-textured topological surface states, and thus exhibit a high charge to spin current conversion efficiency. We…
Two-dimensional (2D) bismuth (Bi) layer, known as bismuthene, exhibits $Z2$ topological bulk states due to large spin-orbit coupling that inverts the bands. Using the tight-binding method, we calculate the band structure of buckled…