We reproduce the experimentally observed polymorph stability of the tetramorph pyrazinamide using periodic density functional theory (DFT) calculations augmented with an empirical dispersion term. This was only possible using highly accurate experimental structures, including a model of a disordered polymorph. Further, we demonstrate that a large basis set and very tight integration criteria are needed in the calculations. This study highlights some of the present challenges in crystal structure prediction methods: to obtain sufficiently accurate trial structures and to take into account the possibility of crystal disorder.

The SOLARIS synchrotron located in Krakow, Poland, is a third-generation light source operating at medium electron energy. The first synchrotron light was observed in 2015, and the consequent development of infrastructure lead to the first users’ experiments at soft X-ray energies in 2018. Presently, SOLARIS expands its operation towards hard X-rays with continuous developments of the beamlines and concurrent infrastructure. In the following, we will summarize the SOLARIS synchrotron design, and describe the beamlines and research infrastructure together with the main performance parameters, upgrade, and development plans.

Two-dimensional electron gases (2DEGs) at surfaces and interfaces of semiconductors are described straightforwardly with a one-dimensional (1D) self-consistent Poisson-Schrödinger scheme. However, their band energies have not been modeled correctly in this way. Using angle-resolved photoelectron spectroscopy we study the band structures of 2DEGs formed at sulfur-passivated surfaces of InAs(001) as a model system. Electronic properties of these surfaces are tuned by changing the S coverage, while keeping a high-quality interface, free of defects and with a constant doping density. In contrast to earlier studies we show that the Poisson-Schrödinger scheme predicts the 2DEG band energies correctly but it is indispensable to take into account the existence of the physical surface. The surface substantially influences the band energies beyond simple electrostatics, by setting nontrivial boundary conditions for 2DEG wave functions.

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