2020, Wragg, J., Benda, J., Mašín, Z., Armstrong, G.S.J., Clarke, D.D.A., Brown, A.C., Ballance, C., Harvey, A.G., Houfek, K., Sunderland, A., Plummer, M., Gorfinkiel, J.D., Van Der Hart, H.

We describe and illustrate a number of recent developments of the atomic and molecular ab initio R-matrix suites for both time-dependent calculations of ultrafast laser-induced dynamics and time-independentcalculations of photoionization and electron scattering. © 2019 Published under licence by IOP Publishing Ltd.

2020, Kvashnin, Y., VanGennep, D., Mito, M., Medvedev, S.A., Thiyagarajan, R., Karis, O., Vasiliev, A.N., Eriksson, O., Abdel-Hafiez, M.

The coexistence of charge density wave (CDW) and superconductivity in tantalum disulfide (2H-TaS2) at low temperature is boosted by applying hydrostatic pressures to study both vibrational and magnetic transport properties. Around Pc, we observe a superconducting dome with a maximum superconducting transition temperature Tc=9.1 K. First-principles calculations of the electronic structure predict that, under ambient conditions, the undistorted structure is characterized by a phonon instability at finite momentum close to the experimental CDW wave vector. Upon compression, this instability is found to disappear, indicating the suppression of CDW order. The calculations reveal an electronic topological transition (ETT), which occurs before the suppression of the phonon instability, suggesting that the ETT alone is not directly causing the structural change in the system. The temperature dependence of the first vortex penetration field has been experimentally obtained by two independent methods. While a d wave and single-gap BCS prediction cannot describe the lower critical field Hc1 data, the temperature dependence of the Hc1 can be well described by a single-gap anisotropic s-wave order parameter. © 2020 authors. Published by the American Physical Society.

2022, Peng, Yingying, Guo, Xuefei, Xiao, Qian, Li, Qizhi, Strempfer, Jörg, Choi, Yongseong, Yan, Dong, Luo, Huixia, Huang, Yuqing, Jia, Shuang, Janson, Oleg, Abbamonte, Peter, van den Brink, Jeroen, van Wezel, Jasper

Besides magnetic and charge order, regular arrangements of orbital occupation constitute a fundamental order parameter of condensed matter physics. Even though orbital order is difficult to identify directly in experiments, its presence was firmly established in a number of strongly correlated, three-dimensional Mott insulators. Here, reporting resonant x-ray-scattering experiments on the layered van der Waals compound 1T-TiSe2, we establish that the known charge density wave in this weakly correlated, quasi-two-dimensional material corresponds to an orbital ordered phase. Our experimental scattering results are consistent with first-principles calculations that bring to the fore a generic mechanism of close interplay between charge redistribution, lattice displacements, and orbital order. It demonstrates the essential role that orbital degrees of freedom play in TiSe2, and their importance throughout the family of correlated van der Waals materials.

2020, Xu, Q., Zhang, Y., Koepernik, K., Shi, W., van den Brink, J., Felser, C., Sun, Y.

First-principles calculations have recently been used to develop comprehensive databases of nonmagnetic topological materials that are protected by time-reversal or crystalline symmetry. However, owing to the low symmetry requirement of Weyl points, a symmetry-based approach to identifying topological states cannot be applied to Weyl semimetals (WSMs). To date, WSMs with Weyl points in arbitrary positions are absent from the well-known databases. In this work, we develop an efficient algorithm to search for Weyl points automatically and establish a database of nonmagnetic WSMs with Weyl points near the Fermi level based on the experimental non-centrosymmetric crystal structures in the Inorganic Crystal Structure Database (ICSD). In total, 46 Weyl semimetals were discovered to have nearly clean Fermi surfaces and Weyl points within 300 meV of the Fermi level. Nine of them are chiral structures which may exhibit the quantized circular photogalvanic effect. In addition, the nonlinear optical response is studied and the giant shift current is explored. Besides nonmagnetic WSMs, our powerful tools can also be used in the discovery of magnetic topological materials.