Related papers: d0 Perovskite-Semiconductor Electronic Structure
We derive electronic tight-binding Hamiltonians for strained graphene, hexagonal boron nitride and transition metal dichalcogenides based on Wannier transformation of {\it ab initio} density functional theory calculations. Our microscopic…
Based on a model of a quasi-one dimensional spin-Peierls system doped with non-magnetic impurities, an effective two-dimensional Hamiltonian of randomly distributed S=1/2 spins interacting via long-range pair-wise interaction is studied…
We investigate the electronic structure of highly conducting perovskite SrMoO$_{3}$ using valence band photoemission spectroscopy and electronic structure calculations. Large intensity corresponding to coherent feature close to Fermi level…
An effective spin-orbit Hamiltonian is derived for a spin-1/2 trimerized kagome antiferromagnet in the second-order of perturbation theory in the ratio of two coupling constants. Low-energy singlet states of the obtained model are mapped to…
We have conducted a detailed high-pressure (HP) investigation on $Eu-$doped $BaTiO_3$ using angle-resolved x-ray diffraction, Raman spectroscopy, dielectric permittivity and dc resistance measurements. The x-ray diffraction data analysis…
Tin-based halide perovskites have emerged as promising lead-free alternatives for optoelectronic applications, yet their structural stability and phase behavior at finite temperatures remain challenging to predict. Here, we assess the…
Perovskite oxides are known to exhibit many magnetic, electronic and structural phases as function of doping and temperature. These materials are theoretically frequently investigated by the DFT+U method, typically in their ground state…
We present an interacting model for the electronic and magnetic behavior of a strained $(001)$ atomic layer of Sr$_2$FeMoO$_6,$ which shows room-temperature ferrimagnetism and magnetoresistance with potential spintronics application in the…
A model Hamiltonian representing the Cu spins in La$_2$CuO$_4$ in its low-temperature body-centred orthorhombic phase, that includes both spin-orbit generated Dzyaloshinskii-Moriya interactions and interplanar exchange, is examined within…
Spin-orbit coupling in organic crystals is responsible for many spin-relaxation phenomena, going from spin diffusion to intersystem crossing. With the goal of constructing effective spin-orbit Hamiltonians to be used in multiscale…
We use computational and experimental methods to study d0 ferromagnetism at a charge- imbalanced interface between two perovskites. In SrTiO3/KTaO3 superlattice calculations, the charge imbalance introduces holes in the SrTiO3 layer,…
The two-dimensional layered perovskite Sr2IrO4 was proposed to be a spin-orbit Mott insulator, where the effect of Hubbard interaction is amplified on a narrow J_{eff} = 1/2 band due to strong spin-orbit coupling. On the other hand, the…
In this paper we examine the effects of varying several experimental parameters in the Kane quantum computer architecture: A-gate voltage, the qubit depth below the silicon oxide barrier, and the back gate depth to explore how these…
Traditional inorganic semiconductors can be electronically doped with high precision. Conversely, there is still conjecture regarding the assessment of the electronic doping density in metal-halide perovskites, not to mention of a control…
A multiscale approach was adopted for the calculation of confined states in self-assembled semiconductor quantum dots (QDs). While results close to experimental data have been obtained with a combination of atomistic strain and…
The effective mass is one of the main factors determining the Seebeck coefficient and electronic conductivity. Nb-doping increases the effective mass because of two reasons, lattice constants increase and electronic effects. In this…
Using first-principles electronic structure calculations based on the Nth order muffin tin orbital (NMTO)-downfolding technique, we derived the low-energy spin model for CuTe2O5. Our study reveals that this compound is a 2D coupled…
The static and dynamic properties of spin-polarons in La-doped $CaMnO_3$ are explored theoretically, by means of an effective low energy Hamiltonian. All parameters from the Hamiltoniain are evaluated from first principles theory, without…
Ferroelectric and multiferroic materials form an important class of functional materials. Over the last twenty years, first-principles-based effective Hamiltonian approaches have been successfully developed to simulate these materials. In…
A review of the Contractor Renormalization (CORE) method, as a systematic derivation of the low energy effective hamiltonian, is given, with emphasis on its differences and advantages over traditional perturbative (weak/strong links) real…