Related papers: d0 Perovskite-Semiconductor Electronic Structure
Electronic structure calculations indicate that the Sr2FeSbO6 double perovskite has a flat-band set just above the Fermi level that includes contributions from ordinary sub-bands with weak kinetic electron hopping plus a flat sub-band that…
Determining the spin Hamiltonian of a magnetic compound is crucial for understanding its magnetic properties. A standard approach is to derive model parameters from $ab$ $initio$ calculations based on the crystal structure. However, the…
The great variety of lead halide perovskite semiconductors represents an outstanding platform for studying crystal symmetry effects on the spin-dependent properties. Access to them is granted through optical orientation of exciton and…
The spin order in cubic perovskite SrFeO3 and BaFeO3 under high pressure is studied by density functional theory (DFT) calculation with local spin density approximation plus Hubbard U (LSDA+U). At ambient pressure, A-type and G-type helical…
We theoretically study intrinsic superconductivity in doped Dirac semimetals. Dirac semimetals host bulk Dirac points, which are formed by doubly degenerate bands, so the Hamiltonian is described by a $4 \times 4$ matrix and six types of…
The ability to extract material parameters of perovskite from quantitative experimental analysis is essential for rational design of photovoltaic and optoelectronic applications. However, the difficulty of this analysis increases…
We identify the low energy effective Hamiltonian that is expected to describe the low temperature properties of the frustrated magnet $\mathrm{Ca}_{10}\mathrm{Cr}_{7}\mathrm{O}_{28}$. Motivated by the fact that this effective Hamiltonian…
Using the effective rotational Hamiltonian method, we have conducted an analysis of the D218O ground and the first excited vibration state rotational energy levels. The analysis was based on the effective Hamiltonians represented in several…
The k.p perturbation method for determination of electronic structure first pioneered by Kohn and Luttinger continues to provide valuable insight to several band structure features. This method has been adopted to heterostructures confined…
We derive predictions for the hadronic matrix elements of radiative semileptonic decays of beautiful hadrons within Heavy Quark Effective Theory (HQET), relevant for future measurements at Belle II and LHCb. Our study considers Lambda(b) ->…
Light-front Hamiltonian dynamics is used to relate low-energy constituent quark models to deep inelastic unpolarized structure functions of the nucleon. The approach incorporates the correct Pauli principle prescription consistently and it…
A many body Hamiltonian comprising pairing, quadrupole-quadrupole and spin-spin interaction is treated within a projected spherical basis with the aim of describing the detailed structure of the magnetic states of orbital and spin-flip…
The synthesis and physical properties of the double perovskite (DP) compound Ba2CdReO6 with the 5d1 electronic configuration are reported. Three successive phases originating from a spin-orbit-entangled Jeff = 3/2 state, confirmed by the…
A detailed tight-binding analysis of the electron band structure of the CuO_2 plane of layered cuprates is performed within a sigma-band Hamiltonian including four orbitals - Cu3d_x^2-y^2, Cu4s, O2p_x, and O2p_y. Both the experimental and…
The thermoelectric properties of halide perovskites $\mathrm{CsMI_3}$ (M=Sn and Pb) are investigated from a combination of first-principles calculations and semiclassical Boltzmann transport theory by considering both the electron and…
In the present paper, the electronic, structural, thermodynamic, and elastic properties of cubic $PbGeO_{3}$ perovskite oxide are presented and computed using the WIEN2K code. The structural properties have been evaluated and they are in…
Magnetism in strongly correlated honeycomb systems with $d^5$ electronic configuration has garnered significant attention due to its potential to realize the Kitaev spin liquid state, characterized by exotic properties. However, real…
Perovskite oxides are promising for energy and quantum technologies, but wide-gap hosts such as NaAlO3 suffer from deep-UV absorption and limited carrier transport. Using first-principles GGA+U+SOC calculations, we investigate Eu3+-, Gd3+-,…
Using the Matsubara Green's function formalism we calculate the temperature dependence of the nonequilibrium spin polarization induced by an external electric field in the presence of spin-orbit coupling. The model Hamiltonian includes an…
We investigate the effect of $k$-cubic spin-orbit interaction on electrical and thermoelectric transport properties of two-dimensional fermionic systems. We obtain exact analytical expressions of the inverse relaxation time (IRT) and the…