arXiv subjects

C. Draxl

Publications and source records attributed to C. Draxl.

3 recordsLinked to original sources

arXiv2026

Electronic structure, band offset, and interface electron population of the LaInO$_3$/BaSnO$_3$ system

Perovskite oxides and their heterostructures exhibit a wide range of functional properties. Among these materials, BaSnO$_3$/LaInO$_3$ heterostructures form high-mobility two-dimensional electron gases (2DEGs) at their interfaces. In particular, room-temperature electron mobilities exceeding 100~cm$^2$/Vs were enabled by recent advances in thin-film growth. This work presents a combined experimental and theoretical study of the electronic structure of BaSnO$_3$, LaInO$_3$, and BaSnO$_3$/LaInO$_3$ heterostructures with varying LaInO$_3$ overlayer thicknesses. Soft and hard X-ray photoelectron spectroscopy (SXPS and HAXPES) measurements are combined with densities of states (DOS) derived from hybrid density functional theory (DFT) calculations. The analysis of core, semi-core, and valence states allows to arrive at a comprehensive understanding of the chemical bonding and electronic structure in the parent oxides as well as the formed heterostructures. For the BaSnO$_3$/LaInO$_3$ heterostructure, the band offset and population of 2DEG states at the interface is directly probed using HAXPES.

cond-mat.mtrl-sci↗

arXiv2020

Ultrafast Hot Phonon Dynamics in MgB$_2$ Driven by Anisotropic Electron-Phonon Coupling

The zone-center $E_{2g}$ modes play a crucial role in MgB$_2$, controlling the scattering mechanisms in the normal state as well the superconducting pairing. Here, we demonstrate via first-principles quantum-field theory calculations that, due to the anisotropic electron-phonon interaction, a $hot$-$phonon$ regime where the $E_{2g}$ phonons can achieve significantly larger effective populations than other modes, is triggered in MgB$_2$ by the interaction with an ultra-short laser pulse. Spectral signatures of this scenario in ultrafast pump-probe Raman spectroscopy are discussed in detail, revealing also a fundamental role of nonadiabatic processes in the optical features of the $E_{2g}$ mode.

cond-mat.mtrl-sci↗

arXiv2019

Fast optical absorption spectra calculations for periodic solid state systems

We present a method to construct an efficient approximation to the bare exchange and screened direct interaction kernels of the Bethe-Salpeter Hamiltonian for periodic solid state systems via the interpolative separable density fitting technique. We show that the cost of constructing the approximate Bethe-Salpeter Hamiltonian scales nearly optimally as $\mathcal{O}(N_k)$ with respect to the number of samples in the Brillouin zone $N_k$. In addition, we show that the cost for applying the Bethe-Salpeter Hamiltonian to a vector scales as $\mathcal{O}(N_k \log N_k)$. Therefore the optical absorption spectrum, as well as selected excitation energies can be efficiently computed via iterative methods such as the Lanczos method. This is a significant reduction from the $\mathcal{O}(N_k^2)$ and $\mathcal{O}(N_k^3)$ scaling associated with a brute force approach for constructing the Hamiltonian and diagonalizing the Hamiltonian respectively. We demonstrate the efficiency and accuracy of this approach with both one-dimensional model problems and three-dimensional real materials (graphene and diamond). For the diamond system with $N_k=2197$, it takes $6$ hours to assemble the Bethe-Salpeter Hamiltonian and $4$ hours to fully diagonalize the Hamiltonian using $169$ cores when the brute force approach is used. The new method takes less than $3$ minutes to set up the Hamiltonian and $24$ minutes to compute the absorption spectrum on a single core.

physics.comp-ph↗