Related papers: Internal consistency of multi-tier $GW$+EDMFT

Halide double perovskites are a chemically-diverse and growing class of compound semiconductors that are promising for optoelectronic applications. However, the prediction of their fundamental gaps and optical properties with density…

In this study, we investigate the structural properties, chemical stability, and electronic, optical, and thermoelectric properties of $\mathrm{Sr_2PrSbO_6}$ using first-principles calculations based on Density Functional Theory (DFT). The…

Within the framework of many-body perturbation theory (MBPT) integrated with density functional theory (DFT), a novel defect-subspace projection GW method, the so-called p-GW, is proposed. By avoiding the periodic defect interference…

The investigation of the processes of mineral deposit formation and their history is a fundamental task. Solving this task can increase mining efficiency and make a significant contribution to understanding the formation of the Earth's…

Using LDA+GTB (local density approximation+generalized tight-binding) hybrid scheme we investigate the band structure of the electron-doped high-$T_c$ material Sm$_{2-x}$Ce$_{x}$CuO$_4$. Parameters of the minimal tight-binding model for…

Transport and magnetic properties along with high resolution valence band photoemission study of disordered double perovskite Sr$_{2}$TiIrO$_{6}$ has been investigated. Insulator to insulator transition along with a magnetic transition…

We analyze recent measurements [R. Blinc, V. V. Laguta, B. Zalar, M. Itoh and H. Krakauer, J. Phys. : Cond. Mat., v.20, 085204 (2008)] of the electric field gradient on the oxygen site in the perovskites SrTiO3 and BaTiO3, which revealed,…

Hybrid organic/inorganic perovskites have emerged as efficient semiconductor materials for applications in photovoltaic solar cells with conversion efficiency above 20 \%. Recent experiments have synthesized ultra-thin two-dimensional (2D)…

We explore the use of glide symmetry (GS) and electromagnetic bandgap (EBG) technology in a glide-symmetric double corrugated gap waveguide (GSDC-GW) slow wave structure (SWS) for traveling wave tube (TWT) applications. Notably, this GS…

We numerically study a gas of two-component fermions coupled to a transversely pumped optical cavity and confined to a two-dimensional static square optical lattice. In the dispersive regime, the steady state of the system is described by…

Halide perovskites (HPs) are widely viewed as promising photovoltaic and light-emitting materials for their suitable band gaps in the visible spectrum. Density functional theory (DFT) calculations employing (semi)local exchange-correlation…

We report the electronic structure of monoclinic CuO as obtained from first principles calculations utilizing density functional theory plus effective Coulomb interaction (DFT + U) method. In contrast to standard DFT calculations taking…

Electronic and stability properties of quasi-2D alkylammonium perovskites are investigated using density functional theory (DFT) calculations and validated experimentally on selected classes of compounds. Our analysis is focused on…

Predicting the ground state of alloy systems is challenging due to the large number of possible configurations. We identify an easily computed descriptor for the stability of binary surface alloys, the effective coordination number…

Insulating ferromagnets with high TC are required for many new magnetic devices. More complexity arises when strongly correlated 3d ions coexist with strongly spin-orbit coupled 5d ones in a double perovskite. Here, we perform the…

In the present work, we study the structural, electronic and optical properties of Sodium Based Cubic Fluoro-perovskites: NaBF$_3$ (B= Ca, Mg or Zn) using DFT and TDDFT methods. We performed the density functional theory DFT calculations…

First principle calculations were performed to study the ground state electronic properties of Barium titanate within the density functional theory (DFT). In our DFT computations, we used Vosko-Wilk-Nusair correlation energy functional and…

Using a linear combination of atomic orbitals approach, we report a systematic comparison of various Density Functional Theory (DFT) and hybrid exchange-correlation functionals for the prediction of the electronic and structural properties…

A simple and fast model for numerically calculating small-signal gain in serpentine waveguide traveling-wave tubes (TWTs) is described. In the framework of the Pierce model, we consider one-dimensional electron flow along a dispersive…

The hyperfine structure of the ground state of erbium doped yttrium orthosilicate is analyzed with the use of electron paramagnetic resonance experiments in a tunable microwave resonator. This work was prompted by the disagreement between…