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We study the effects of electron-electron interactions and hole doping on the electronic structure of Cu-doped NaFeAs using the density functional theory plus dynamical mean-field theory (DFT+DMFT) method. In particular, we employ an…

In this Letter we report the first LDA+DMFT (method combining Local Density Approximation with Dynamical Mean-Field Theory) results of magnetic and spectral properties calculation for paramagnetic phases of FeO at ambient and high pressures…

Freestanding ferroelectric oxide membranes emerge as a promising platform for exploring the interplay between topological polar ordering and dipolar interactions that are continuously tunable by strain. Our investigations combining density…

Semi-local DFT methods exhibit significant errors for the phase diagrams of transition-metal oxides that are caused by an incorrect description of molecular oxygen and the large self-interaction error in materials with strongly localized…

Metal organic framework (MOF) materials in general, and MOF-74 in particular, have promising properties for many technologically important processes. However, their instability under humid conditions severely restricts practical use. We…

The possibility of effectively inverting the sign of the dipole-dipole interaction, by fast rotation of the dipole polarization, is examined within a harmonically trapped dipolar Bose-Einstein condensate. Our analysis is based on the…

Plutonium dihydride and trihydride show strikingly similar crystal structures when viewed as close-packed Pu planes with ABC and AB stacking, respectively. The similarity serves as a framework for density functional theory (DFT)…

We present the first calculations of the inelastic part of the dynamical structure factor (DSF) for warm dense matter (WDM) using Time-Dependent Orbital-Free Density Functional Theory (TD-OF-DFT) and Mixed-Stochastic-Deterministic (mixed)…

Density functional theory (DFT) based modeling of electronic excited states is of importance for investigation of the photophysical/photochemical properties and spectroscopic characterization of large systems. The widely used linear…

Plane-wave electronic-structure predictions based upon orbital-dependent density-functional theory (OD-DFT) approximations, such as hybrid density-functional methods and self-interaction density-functional corrections, are severely affected…

Bulk Au-Fe alloys separate into Au-based fcc and Fe-based bcc phases, but L1$_0$ and L1$_2$ orderings were reported in single-phase Au-Fe nanoparticles. Motivated by these observations, we study the structural and ordering energetics in…

Iron-bearing oxides undergo a series of pressure-induced electronic, spin and structural transitions that can cause seismic anomalies and dynamic instabilities in Earth's mantle and outer core. We employ x-ray diffraction and x-ray emission…

We perform first-principles calculations of the quasiparticle defect states, charge transition levels, and formation energies of oxygen vacancies in rutile titanium dioxide. The calculations are done within the recently developed combined…

We present a first-principles investigation of structural and elastic properties of experimentally observed phases of bulk SrRuO$_3$ - namely orthorhombic, tetragonal, and cubic - by applying density functional theory (DFT) approximations.…

Au-Fe alloys are of immense interest due to their biocompatibility, anomalous hall conductivity, and applications in various medical treatment. However, irrespective of the method of preparation, they often exhibit a high-level of disorder,…

Dynamical mean field theory calculations are used to show that for late transition-metal-oxides a critical variable for the Mott/charge-transfer transition is the number of d-electrons, which is determined by charge transfer from oxygen…

The calculation of electronic properties of materials is an important task of solid state theory, albeit particularly difficult if electronic correlations are strong, for example in transition metals, their oxides and in f-electron systems.…

DFT calculations have become widespread in both chemistry and materials, because they usually provide useful accuracy at much lower computational cost than wavefunction-based methods. All practical DFT calculations require an approximation…

Wurtzite-ZnO is a wide-bandgap polar material with a ferroelectric-switching barrier that is too high to utilize, but the barrier can be reduced and switching observed in substituted materials such as Zn0.5Mg0.5O. Here, we seek to…

Density functional perturbation theory is a well-established method to study responses of molecules and solids, especially responses to atomic displacements or to different perturbing fields (electric, magnetic). Like for density functional…