Related papers: GW quasiparticle calculations with spin-orbit coup…
A first-principles computational study is presented of various phases of LiAlO$_2$.The $\beta$ and $\gamma$ tetrahedral phases are found to be very close in energy with the $\gamma$ phase having the lowest energy. The octahedral $\alpha$…
Quantum spin models are ubiquitous in solid-state physics, but classical simulation of them remains extremely challenging. Experimental testbed systems with a variety of spin-spin interactions and measurement channels are therefore needed.…
The energy correction associated with the self-energy diagram is the leading (in magnitude) and fundamental (in significance) contribution to the Lamb shift in highly charged ions. Conventional approaches to this correction rely on…
In order to promote our understanding on electronic structure of actinide dioxides, we construct a tight-binding model composed of actinide $5f$ and oxygen $2p$ electrons, which is called $f$-$p$ model. After the diagonalization of the…
We develop a Green's function approach to quasiparticle excitations of open-shell systems within the GW approximation. It is shown that accurate calculations of the characteristic multiplet structure require a precise knowledge of the self…
We present first-principles calculations of the quasiparticle band structures of four isostructural semiconducting metal chalcogenides A$_2$B$_3$ (with A = Sb, Bi and B = S, Se) of the stibnite family within the G$_0$W$_0$ approach. We…
We present a plane wave implementation of the G0W0 approximation within the projector augmented wave method code GPAW. The computed band gaps of ten bulk semiconductors and insulators deviate on average by 0.2 eV (~ 5 %) from the…
We demonstrate both theoretically and experimentally beam-dependent photonic spin-orbit coupling in a two-wave mixing process described by an equivalent of the Pauli equation in quantum mechanics. The considered structured light in the…
An exact-diagonalization technique on small clusters is used to study the dynamics of the one-dimensional symmetric Anderson lattice model. Our calculated excitation spectra reproduce key features expected for an infinite Kondo lattice such…
Moir\'e lattices are a general feature of bilayer structures, where an additional periodic superstructure is generated by either lattice mismatch or from a twist angle. They have been shown to stabilise new ground states, including…
We present a formulation of relativistic self-consistent $GW$ for solids based on the exact two-component formalism with one-electron approximation (X2C1e) and non-relativistic Coulomb interactions. Our theory allows us to study scalar…
We present an approach to calculate the optical absorption spectra that combines the quasiparticle self-consistent GW method [Phys. Rev. B, 76 165106 (2007)] for the electronic structure with the solution of the ladder approximation to the…
We report nonresonant inelastic x-ray scattering from the semi-core 5d levels of several actinide compounds. Dipole-forbidden, high-multipole features form a rich bound-state spectrum dependent on valence electron configuration and…
Photo-emission spectroscopy directly probes individual electronic states, ranging from single excitations to high-energy satellites, which simultaneously represent multiple quasiparticles (QPs) and encode information about electronic…
A combination of density functional theory in its local density approximation (LDA) with k- and $\omega $ dependent self-energy found from fluctuational-exchange-type random phase approximation (FLEX-RPA) is utilized here to study…
We propose a model intended to qualitatively capture the electron-electron interaction physics of two-dimensional electron gases formed near transition-metal oxide heterojunctions containing $t_{2g}$ electrons with a density much smaller…
We study the theory of intrinsic photoluminescence of two-dimensional electron systems in the vicinity of the $\nu=1$ quantum Hall state. We focus predominantly on the recombination of a band of initial ``excitonic states'' that are the…
We propose a novel approach to quasiparticle GW calculations which does not require the computation of unoccupied electronic states. In our approach the screened Coulomb interaction is evaluated by solving self-consistent linear-response…
In order to investigate electronic properties of recently discovered heavy fermion superconductors CeTIn$_5$ (T=Ir and Co), we employ the relativistic linear augmented-plane-wave (RLAPW) method to clarify the energy band structures and…
Due to strong spin-orbit coupling, charge carriers in three-dimensional quadratic band touching Luttinger semimetals have non-trivial wavefunctions characterized by a pseudospin of 3/2. We compute the dielectric permittivity of such…