Related papers: d0 Perovskite-Semiconductor Electronic Structure
Lead-halide perovskites enjoy a number of remarkable optoelectronic properties. To explain their origin, it is necessary to study how electromagnetic fields interact with these systems. We address this problem here by studying two classical…
Strong spin-orbit coupled 5d transition metal based ABO3 oxides, especially iridates, allow tuning parameters in the phase diagram and may demonstrate important functionalities, for example, by means of strain effects and symmetry-breaking,…
PbTiO$_3$ is a ferroelectric perovskite semiconductor with favourable electronic and optical properties, making it suitable for a wide range of applications, including photo-catalysis and (opto)electronic devices. Despite its relevance, an…
The cubic perovskite SrFeO$_{3}$ is a prototypical centrosymmetric itinerant magnet that hosts a quadruple-${\mathbf Q}$ hedgehog-antihedgehog lattice and exhibits a complex magnetic-field-temperature phase diagram. Yet, the microscopic…
A series of polycrystalline samples of Sr2-xIrO4 have been synthesized by a solid-state reaction method. The crystal structure of this doped system can be explained on the basis of the extended nature of 5d electrons and strontium vacancies…
The perovskite oxides are known to be susceptible to structural distortions over a long wavelength when compared to their parent cubic structures. From an ab initio simulation perspective, this requires accurate calculations including many…
We develop a first-principles scheme to study ferroelectric phase transitions for perovskite compounds. We obtain an effective Hamiltonian which is fully specified by first-principles ultra-soft pseudopotential calculations. This approach…
We present an efficient numerical method for simulating the low-energy properties of disordered many-particle systems. The method which is based on the quantum-chemical configuration interaction approach consists in diagonalizing the…
The spin-relaxation time for electrons in the impurity band of semiconductors with wurtzite crystal structure is determined. The effective Dresselhaus spin-orbit interaction Hamiltonian is taken as the source of the spin relaxation at low…
In this chapter we review the quantitative and qualitative aspects of describing the properties of magnetic solids on the basis of electronic Hamiltonian. We show that a spin Hamiltonian approach becomes consistent with an electronic…
The cubic perovskite SrVO$_3$ is generally considered to be a prototype strongly correlated metal with a characteristic three-peak structure of the $d$-electron spectral function, featuring a renormalized quasiparticle band in between…
The molecular solids $\beta^\prime$-$X$[Pd(dmit)$_2$]$_2$ (where $X$ represents a cation) are typical compounds whose electronic structures are described by single-orbital Hubbard-type Hamiltonians with geometrical frustration. Using the…
We derive an effective Hamiltonian for spin dynamics of fluctuating smectic stripes from the t-J model in the weak coupling limit t >> J. Besides the modulation of spin magnitude, the high energy hopping term would induce a low-energy…
Quantum technologic and spintronic applications require reliable semiconducting materials that enable a significant, long-living spin polarization of electronic excitations and offer the ability to manipulate it optically in an external…
Theoretical DFT calculations using GGA+U and HSE06 frameworks enabled vibrational mode assignment and partial (atomic) phonon DOS determination in KAgF3 perovskite, a low-dimensional magnetic fluoroargentate(II). Twelve bands in the spectra…
In this study, we report a tetragonal perovskite structure of SrIrO$_3$ (P4/mmm, a = 3.9362(9) \r{A}, c = 7.880(3) \r{A}) synthesized at 6 GPa and 1400 $\deg$C, employing the ambient pressure monoclinic SrIrO$_3$ with distorted 6H structure…
The low-energy properties of a homogeneous one-dimensional electron system are completely specified by two Tomonaga-Luttinger parameters $K_{\rho}$ and $v_{\sigma}$. In this paper we discuss microscopic estimates of the values of these…
The halide perovskites have truly emerged as efficient optoelectronic materials and show the promise of exhibiting nontrivial topological phases. Since the bandgap is the deterministic factor for these quantum phases, here we present a…
In a heavily doped semiconductor with weak spin-orbital interaction the Dyakonov-Perel spin relaxation rate is known to be proportional to the Drude conductivity. We argue that in the case of weak spin-orbital interaction this…
An effective Hamiltonian for the ferroelectric transition in $PbTiO_3$ is constructed from first-principles density-functional-theory total-energy and linear-response calculations through the use of a localized, symmetrized basis set of…