Related papers: Surface phase diagram of CsSnI$_3$ from first-prin…

Three-dimensional obstructed atomic insulators (OAIs) are characterized by the appearance of floating surface states (FSSs) at specific surfaces. Benefiting from this feature, our study here shows the presence of abundant surface-semimetal…

The electronic and atomic structure of several $(1\times 1)$ terminations of the (110) polar orientation of SrTiO$_3$ surface are systematically studied by first-principles calculations. The electronic structure of the two stoichiometric…

Crystal surfaces are sensitive to the surrounding environment, where atoms left with broken bonds reconstruct to minimize surface energy. In many cases, the surface can exhibit chemical properties unique from the bulk. These differences are…

CsSn$_x$Ge$_{1-x}$I$_3$ as lead-free perovskites are promising for next generation NIR emitting perovskite LEDs due to their tunable bandgaps and stability. However, they suffer from poor light extraction efficiency, and accurate…

We report the time dependent response of electrical resistivity in the non-magnetic perovskite oxide NdNiO$_3$ in its phase separated state and provide a physical explanation of the observations. We also model the system and do an accurate…

The elastic, electronic and optical properties of MNNi3 (M= Zn, Sn and Cu) have been calculated using the plane-wave ultrasoft pseudopotential technique which is based on the first-principles density functional theory (DFT) with generalized…

Polarized and azimuthal dependencies of optical second harmonics generation (SHG) at the surface of noncentrosymmetric semiconductor crystals have been measured on polished surfaces of ZnSe(100), using a fundamental wavelength of 1.06$\mu…

Chalcogenide perovskites have received considerable interest in photovoltaic research community owing to their stability (thermal and aqueous), non-toxicity and lead free composition. However, to date a theoretical study mainly focusing on…

The level-set method of topology optimization is used to design isotropic two-phase periodic multifunctional composites in three dimensions. One phase is stiff and insulating whereas the other is conductive and mechanically compliant. The…

Chalcogenide perovskites (CPs) have emerged as promising materials for optoelectronic applications due to their stability, non-toxicity, small bandgaps, high absorption coefficients, and defect tolerance. Although transition metal-based…

The class of antiperovskite compounds $A_3B$O ($A$ = Ca, Sr, Ba; $B$ = Sn, Pb) has attracted interest as a candidate 3D Dirac system with topological surface states protected by crystal symmetry. A key factor underlying the rich electronic…

We present a detailed quantum mechanical non empirical DFT investigation of the energy-optimized geometries, phase stabilities and electronic properties of bulk Pt3N, PtN and PtN2 in a set of twenty different crystal structures. Structural…

The kagome metal CsV$_3$Sb$_5$ is an ideal platform to study the interplay between topology and electron correlation. To understand the fermiology of CsV$_3$Sb$_5$, intensive quantum oscillation (QO) studies at ambient pressure have been…

The surfaces of perovskite oxides affect their functional properties, and while a bulk-truncated (1$\times$1) termination is generally assumed, its existence and stability is controversial. Here, such a surface is created by cleaving the…

Optoelectronics based on metal halide perovskites (MHPs) have shown substantial promise, following more than a decade of research. For prime routes of commercialization such as tandem solar cells, optical modeling is essential for…

We report that calculating the Gibbs free energy of the alpha-Al_2O_3 (0001) surfaces in equilibrium with a realistic environment containing both oxygen and hydrogen species is essential for obtaining theoretical predictions consistent with…

Recently, superconductivity at about 9-15K was discovered in Nd$_{1-x}$Sr$_x$NiO$_2$ infinite-layer thin films, which has stimulated enormous interests in related rare-earth nickelates. Usually, the first step to synthesize this 112 phase…

Topological crystalline insulators (TCI) are new topological phases of matter protected by crystal symmetry of solids. Recently, the first realization of TCI has been predicted and observed in IV-VI semiconductor SnTe and related alloys…

This work exploits commodity, ultra-low cost, commercial radio frequency identification tags (RFID) as the elements of a reconfigurable surface. Such batteryless tags are powered and controlled by a software-defined (SDR) reader, with…

Direct comparison between perovskite-structured hybrid organic-inorganic - methyl ammonium lead bromide (MAPbBr3) and all-inorganic cesium lead bromide (CsPbBr3), allows identifying possible fundamental differences in their structural,…