Related papers: Work function of {\alpha}-Fe_{2}O_{3} : a DFT calc…
We report a detailed investigation of the Fermi surface in the layered Dirac semimetal TaNiTe$_5$. We probed the magnetization, magnetic torque and magnetoresistance in high-quality single crystals. Pronounced Shubnikov - de Haas (SdH) and…
We determine the work functions of the iron arsenic compounds $A$Fe$_2$As$_2$ ($A=\mathrm{Ca, Ba, Cs}$) using photoemission spectroscopy to be 2.7 eV for CaFe$_2$As$_2$, 1.8 eV for BaFe$_2$As$_2$, and 1.3 eV for CsFe$_2$As$_2$. The work…
The electronic structure and magnetic properties of the strongly correlated material La$_2$O$_3$Fe$_2$Se$_2$ are studied by using both the density function theory plus $U$ (DFT+$U$) method and the DFT plus Gutzwiller (DFT+G) variational…
We use a combined generalized spectroscopic ellipsometry and density functional theory approach to determine and analyze the anisotropic dielectric functions of an $\alpha$-Ga$_2$O$_3$ thin film. The sample is grown epitaxially by…
In this paper, we present a theoretical and computational investigations of the atomic scale structure of the heterointerface formed between the (001) surface of $L1_0$-ordered iron palladium (FePd) alloy and graphene (Gr), namely,…
The hemisphere soft function is calculated to order alpha_s^2. This is the first multi-scale soft function calculated to two loops. The renormalization scale dependence of the result agrees exactly with the prediction from effective field…
The stationary functional of the all-electron density functional plus dynamical mean field theory (DFT+DMFT) formalism to perform free energy calculations and structural relaxations is implemented for the first time. Here, the first order…
We construct a series of charged dilatonic black holes which share zero entropy in the zero temperature limit using Einstein-Maxwell-Dilaton theories. In these black holes, the wave functions and the Green's functions of massless fermions…
We use density functional theory (DFT) calculations to investigate structural models consisting of anatase TiO2(101) slabs covered by reduced overlayers formed by (101) crystallographic shear planes (CSPs). Ab initio thermodynamics supports…
We calculate the Fermi surface and the anisotropic heavy masses of UPd2Al3 by keeping two of the 5f electrons as localized. Good agreement with experiments is found. The theory contains essentially no adjustable parameter except for a small…
The electronic structure and equilibrium geometry of La2/3Sr1/3MnO3 are studied theoretically by means of density functional calculations. The doping is treated by introducing holes and a compensating jellium background. The results for the…
We use density functional theory (DFT) with a recently developed van der Waals density functional (vdW-DF) to study the adsorption of graphene on Al, Cu, Ag, Au, Pt, Pd, Co and Ni(111) surfaces. In constrast to the local density…
Orbital-free Density Functional Theory (OF-DFT) has been used when studying atoms, molecules and solids. In nuclear physics, there has been basically no application of OF-DFT so far, as the Density Functional Theory (DFT) has been widely…
First principles calculations were performed to study the ground state electronic properties of BaFeO3 (BFO) within the density functional theory (DFT). Adopting generalized gradient approximation (GGA) exchange and correlation functional…
Bismuth ferrite is one of the most widely studied multiferroic materials because of its large ferroelectric polarisation coexisting with magnetic order at room temperature. Using density functional theory (DFT), we identify several…
Phonon frequencies at Gamma-point in non-magnetic rhombohedral phase of LaCoO3 were calculated using density functional theory (DFT) with hybrid exchange correlation functional PBE0. The calculations involved a comparison of results for two…
In this paper, strongly $(\alpha,T)$-convex functions, i.e., functions $f:D\to \R$ satisfying the functional inequality $$ f(tx+(1-t)y)\leq tf(x)+(1-t)f(y)-t\alpha\big((1-t)(x-y)\big)-(1-t)\alpha\big(t(y-x)\big)$$ for $x,y\in D$ and $t\in…
Optical spectra (UV-vis and fluorescence) are sensitive to the chemical environment and conformation of fluorophores and therefore, are ideal probes for their conformation and solvent responses. Tyrosine kinase inhibitors (TKI) such as…
Anomalous anisotropy of workfunction values in ternary alkali metal transition metal acetylides is reported. Workfunction values of some characteristic surfaces in these emerging semiconducting materials may differ by more than $\approx$ 2…
We present the results of calculations of surface relaxations, energetics, and bonding properties for CaTiO3 (001) and (011) surfaces using a hybrid B3PW description of exchange and correlation. We consider both CaO and TiO2 terminations of…