Related papers: Tight-binding description of inorganic lead halide…
Recently, replacing or mixing organic molecules in the hybrid halide perovskites with the inorganic Cs or Rb cations has been reported to increase the material stability with the comparable solar cell performance. In this work, we…
Electronic structures of orthorhombic ternary nickel silicides: superconducting Lu2Ni3Si5 and its non-superconducting counterpart, Y2Ni3Si5, have been calculated employing the fully-relativistic and full-potential local-orbital method…
We develop a quantum mechanical theory to describe the optical response of semiconductor nanostructures with a particular emphasis on higher-order harmonic Generation. Based on a tight-binding approach we take all two-particle correlations…
We have studied the prototype hybrid organic-inorganic perovskite CH3NH3PbI3 and its three close relatives, CH3NH3SnI3, CH3NH3PbCl3 and CsPbI3, using relativistic density function theory. The long-range van der Waals (vdW) interactions were…
We have performed systematic tight-binding (TB) analyses of the angle-resolved photoemission spectroscopy (ARPES) spectra of transition-metal (TM) oxides A$M$O$_3$ ($M=$ Ti, V, Mn, and Fe) with the perovskite-type structure and compared the…
In a combined theoretical and experimental work, we investigate X-ray Absorption Near-Edge Structure (XANES) spectroscopy of the I $L_3$ and the Pb $M_5$ edges of the methylammonium lead iodide ($\textrm{MAPbI}_3$) hybrid inorganic-organic…
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…
Previous theoretical calculations show azetidinium has the right radial size to form a 3D perovskite with lead halides [1], and has been shown to impart, as the A-site cation of ABX3 unit, beneficial properties to ferroelectric perovskites…
Using density functional theory (DFT) within the local density approximation (LDA), we calculate the physical and electronic properties of PbTiO3 (PTO) and a series of hypothetical compounds PbTiO3-xSx x = 0.2, 0.25, 0.33, 0.5, 1, 2, and 3…
The discovery of double perovskites A2B(I)B(III)X6 (A=monovalent cation; B(I)/B(III) = metal cation; X = halogen) as Pb(II)-free alternatives has attracted widespread attention, making it possible to introduce d-block metal cations (e.g.,…
Accurate modeling of electronic properties of nanostructures is a challenging theoretical problem. Methods making use of continuous media approximation, such as k.p, sometimes struggle to reproduce results obtained with more accurate…
The conduction band structure in methylammonium lead iodide (CH3NH3PbI3) was studied both by angle-resolved two-photon photoemission spectroscopy (AR-2PPE) with low-photon intensity and angle-resolved low-energy inverse photoelectron…
The band structure of the cubic spinel compound LiV_2O_4, which has been reported recently to show heavy Fermion behavior, has been calculated within the local-density approximation using a full-potential version of the linear…
Domain wall morphologies in ferroelectrics are believed to be largely shaped by electrostatic forces. Here, we show that for conducting domain walls, the morphology also depends on the details of the charge-carrier band structure. For…
We present a high-accuracy procedure for electronic structure calculations of strongly correlated materials. To address limitations in current electronic structure methods, we employ density functional theory in combination with the…
We have developed the tight-binding theory to study electronic and optical properties of type-II heterostructures CA/C'A' grown from the zinc-blende semiconductors CA and C'A' along the crystallographic direction [001]. The sp^3s*…
The electronic properties as well as the structural characteristics and their pressure dependence of the semi-metallic $B10$-structured compound $\mathrm{InBi}$ were investigated. It is found that the structural values of $\mathrm{InBi}$…
Finite-temperature calculations are relevant for rationalizing material properties yet they are computationally expensive because large system sizes or long simulation times are typically required. Circumventing the need for performing many…
Understanding the formation of lead halide (LH) perovskite solution precursors is crucial to gain insight into the evolution of these materials to thin films for solar cells. Using density-functional theory in conjunction with the…
We predict that a family of antiperovskite materials realize a higher order topological insulator phase, characterized by a previously introduced $\mathbb{Z}_4$ index. A tight binding model and a $k\cdot p$ model are used to capture the…