Related papers: Understanding and controlling the work function of…

We present the first application of a recently proposed electronic-structure scheme to transition metal oxides: screened exchange dynamical mean-field theory includes non-local exchange beyond the local density approximation and dynamical…

First-principles approach is demonstrated to calculate the work function of Bi2Te3. The reference potential and the vacuum energy levels are extracted from the Bi2Te3 (0001) surface structure using the reference potential method based on…

The electronic structure of SrTiO3 and SrHfO3 (001) surfaces with oxygen vacancies is studied by means of first-principles calculations. We reveal how oxygen vacancies within the first atomic layer of the SrTiO3 surface (i) induce a large…

We report a study on the interface between polar high-k materials and the Si(001)-(2X1) reconstructed surface with LaAlO3 taken as a prototype material. The construction of the interface is based on the prior growth of metal lines followed…

We investigate the 5d transition metal oxide BaOsO$_3$ within a combination of density functional theory (DFT) and dynamical mean-field theory (DMFT), using a matrix-product-state impurity solver. BaOsO$_3$ has 4 electrons in the t$_{2g}$…

Determining the finite temperature structure of the hybrid perovskite MAPbI3 is a challenge for both experimental and theoretical methods. A very powerful computational method that can resolve the atomic structure is molecular dynamics…

We have investigated the structural phase transitions of the transition metal oxide perovskites SrTiO$_{3}$, LaAlO$_{3}$ and LaTiO$_{3}$ using the screened hybrid density functional of Heyd, Scuseria and Ernzerhof (HSE06). We show that…

Perovskite oxides hetero-structures are host to a large number of interesting phenomena such as ferroelectricity and 2D-superconductivity. Ferroelectric perovskite oxides have been of significant interest due to their possible use in…

CsPbI3 has been recognized as a promising candidate for optoelectronic device applications. To further improve the efficiency of the devices, it is imperative to better understand the surface properties of CsPbI3, which affect charge…

The molybdate oxides SrMoO$_3$, PbMoO$_3$, and LaMoO$_3$ are a class of metallic perovskites that exhibit interesting properties including high mobility, and unusual resistivity behavior. We use first-principles methods based on density…

The double perovskite Ba$_{2}$NaOsO$_{6}$ (BNOO), an exotic example of a very high oxidation state (heptavalent) osmium $d^1$ compound and also uncommon by being a ferromagnetic Mott insulator without Jahn-Teller (JT) distortion, is modeled…

The last few decades has seen the rapid growth of interest in the bulk perovskite-type transition metal oxides SrVO$_3$ and SrTiO$_3$. The electronic configuration of these perovskites differs by one electron associated to the transition…

Contradictory theoretical results for oxygen vacancies in SrTiO$_3$ (STO) were often related to the peculiar properties of STO, which is a $d^0$ transition metal oxide with mixed ionic-covalent bonding. Here, we apply, for the first time,…

We investigate the impact of various levels of approximation in density functional theory calculations for the structural and binding properties of the prototypical halide perovskite MAPbI$_3$. Specifically, we test how the inclusion of…

We present first-principles density functional theory (DFT) investigations of mechanical, thermodynamic and optical properties of synthesized inverse-perovskites Sc3InX (X = B, C, N). The elastic constants at zero pressure and temperature…

Structure, optical and electronic properties of predicted stables Perovskites ABX3 are calculated using DFT approach. The modified Becke-Johnson potential is also used to investigate electrical and optical properties. The density of states…

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…

This study mainly emphasis the fascinating features of inverse perovskites Na3AgO using density functional theory (DFT). Inverse perovskite (IP) Na3AgO structural features have been examined, and the space group and cubic structure of Pm-3m…

Transition metal oxides are promising candidates for thermoelectric applications, because they are stable at high temperature and because strong electronic correlations can generate large Seebeck coefficients, but their thermoelectric power…

Accurate prediction of electronic band gaps in halide perovskites using density functional theory is crucial for optoelectronic applications. Standard hybrid functionals like HSE and PBE0 are becoming computationally accessible, yet can…