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Citations since 2017
3 Research Items
Currently, I'm developing a code for calculating wave vector dependent response functions of simple FCC materials by extending state-of-the-art ab initio DFT programs. Especially the impact of electric and magnetic fields on properties like the refractive index or the dielectric function is highly interesting. Once our code is finished, we will be able to compute a variety of new materials properties that could help to understand optical experiments like the ones connected to MOKE.
We discuss the fundamental response tensor of the free, homogeneous, non-relativistic electron gas and the ensuing material properties derived by means of Universal Response Relations. In particular, we investigate the spin contribution to the electromagnetic current as well as the resulting cross correlation terms with the orbital current, and sho...
In ab initio materials physics, it is common practice to consider the conductivity tensor σ(k, ω) in the optical limit, i.e. k → 0. However, response functions are naturally functions of both, wavevector and frequency. Using Universal Response Relations (URR) , we are able to construct e. g. a frequency and wavevector-dependent dielectric tensor...
We discuss the calculation of the refractive index by means of the ab initio scalar dielectric function and point out its inherent limitations. To overcome these, we start from the recently proposed fundamental, microscopic wave equation in materials in terms of the frequency- and wavevector-dependent dielectric tensor, and investigate under which...
In this master thesis, the wave vector dependence of electromagnetic response functions (such as the permittivity, the density response and the conductivity) has been analyzed numerically for a set of crystallographically simple materials (such as C, Si, AlP, GaAs, LiF in fcc structure). For this purpose, the FP-LAPW method in Density Functional Th...
We investigate the electronic structure, dielectric and optical properties of bismuth tellurohalides BiTeX (X = I, Cl, Br) by means of all-electron density functional theory. In particular, we present the ab initio conductivities and dielectric tensors calculated over a wide frequency range, and compare our results with the recent measurements by A...
The heat capacity of Fe2Al5 was calculated using first principle methods and was measured on four compositions between 71.17 at.% Al and 72.17 at.% Al in the temperature range between 235 K and 1073 K. An order/disorder reaction in η-AlFe was found occurring in the range between 523 K and 553 K. Excellent agreement between the calculated and measur...
In this overview article, the widely used relativistic corrections for hydrogen-like atoms are summarized. When using the Schroedinger equation as a starting point for the description of quantum systems, even for the simple case of the hydrogen atom some important effects that lead to shifting of energy levels or band splitting in solids respective...