Related papers: Internal consistency of multi-tier $GW$+EDMFT
Density functional theory (DFT) calculations are performed to predict the structural, electronic and magnetic properties of electrically neutral or charged few-atomic-layer (AL) oxides whose parent systems are based on polar perovskite…
We have performed an extensive test of the ability of density functional theory within several approximations for the exchange-correlation functional, local density approximation+Hubbard $U$ and local density approximation + dynamic mean…
Since the very early stages of research on sustainable technologies, green energy conversion has always been a prime focus. With the discoveries of countless functional materials in recent years, significant progress has been made to meet…
We propose a hybrid approach which employs the dynamical mean-field theory (DMFT) self-energy for the correlated, typically rather localized orbitals and a conventional density functional theory (DFT) exchange-correlation potential for the…
Wide bandgap semiconductors (WBGs) are predicted to be the potential materials for energy generation and storing. In this work, we used density functional theory (DFT) that incorporates generalized gradient approximation (GGA) and…
We have investigated the electronic structure of iridates in the double perovskite crystal structure containing either Ir$^{4+}$ or Ir$^{5+}$ using hard x-ray photoelectron spectroscopy. The experimental valence band spectra can be well…
The magnetic properties of the double perovskite oxide $Sr_{2}$FeMo$O_{6}$ are analyzed using a mixed-spin Ising model with spins $\left( \frac{1}{2},\frac{5}{2}\right) $ in the presence of a random crystal field $\Delta$ and exchange…
The ab initio calculation of quasiparticle (QP) energies is a technically and computationally challenging problem. In condensed matter physics the most widely used approach to determine QP energies is the GW approximation. Although the GW…
We study the competition between various forms of density-wave-like order parameters that may arise in multi-orbital correlated materials with strong spin-orbit coupling (SOC) within a renormalization-group (RG) approach. The calculations…
First principles study of structural, elastic, and electronic properties of the cubic perovskitetype BaHfO$_3$ has been performed using the plane wave ultrasoft pseudo-potential method based on density functional theory with revised…
Sr$_2$CuWO$_6$ is a double perovskite proposed to be at the border between two and three dimensional magnetism, with a square lattice of $S=\frac{1}{2}$ Cu$^{2+}$ ions. We have used inelastic neutron scattering to investigate the spin wave…
Gravitational wave (GW) astronomy has opened a new window on the Universe, allowing to obtain constraints on dark energy and gravity independent from other electromagnetic waves observations, such as large scale structure (LSS). For the…
We present a $GW$ space-time algorithm for periodic systems in a Gaussian basis including spin-orbit coupling. We employ lattice summation to compute the irreducible density response and the self-energy, while we employ $k$-point sampling…
We investigated the electronic properties of epitaxially stabilized perovskite SrIrO3 and demonstrated the effective strain-control on its electronic structure. Comprehensive transport measurements showed that the strong spin-orbit coupling…
We analyze, in exact terms, multiband 2D itinerant correlated fermionic systems with many-body spin-orbit interactions, and in-plane external magnetic fields. Even if such systems with broad applicability in leading technologies are…
The structure of BaMg1/3Ta2/3O3 (BMT) has been studied using X-ray scattering. The phonons have been measured and the results are similar to those of other materials with the perovskite structure such as PbMg1/3Nb2/3O3 (PMN). The acoustic…
Recent trends of ab initio studies and progress in methodologies for electronic structure calculations of strongly correlated electron systems are discussed. The interest for developing efficient methods is motivated by recent discoveries…
We report a detailed electronic structure calculation for Vanadium (V) using DFT, DFT+$U$, $G_0W_0$, $GW_0$ and DFT+DMFT methods. The calculated values of $W$, $U$ and $J$ by cRPA method are $\sim$1.1, $\sim$3.4 and $\sim$0.52 eV,…
Electronic structure calculations of the Verwey ground state of magnetite, Fe3O4, using density functional theory with treatment of on-site Coulomb interactions (DFT+U scheme) are reported. These calculations use the recently-published…
Fifteen parameters characterizing the crystal field of rare-earth ions in the RMO$_3$ perovskites (R = Pr, Nd, M = Ga, Co) are calculated by expanding the local Hamiltonian expressed in the basis of Wannier functions into a series of…