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The zero-dimensional all-inorganic perovskite Cs4PbBr6 has been studied under pressure by single-crystal X-ray diffraction, optical absorption, and photoluminescence. The analysis of the experimental results has been supported by calculations of the electronic band structure. The crystal undergoes a sequence of two first-order pressure-induced phase transitions at 2.6 and 3.2 GPa with the space group changes R3¯c → Cmce → I4/mnc, which contradicts the previously reported transition R3¯c →B2/b. Under compression, the crystal bandgap progressively narrows across the three phases, and in a jumpwise manner at the transition points, leading to an overall decrease of the energy gap by more than 0.5 eV at 4.2 GPa. The pressure evolution of the bandgap perfectly correlates with the electronic band structure changes modelled by first-principles calculations using the pressure-dependent structural data. Our structural study revealed an unprecedented pressure-induced increase in the volume of PbBr6 octahedra, by more than 5%, upon the transition to the tetragonal phase. This distortion, associated with the shortening of two and the lengthening of four Pb–Br distances, has been attributed to the pseudo Jahn–Teller (PJT) effect. Thus, the pressure-induced white-light emission that occurs upon the transition to the tetragonal phase is evidently induced by the PJT distortion. [ABSTRACT FROM AUTHOR]

Studies of light-induced demagnetization started with the experiment performed by Beaupaire et al. on Ni. Here, we present theoretical predictions for X-ray induced demagnetization of nickel, with X-ray photon energies tuned to its M 3 and L 3 absorption edges. We show that the specific feature in the density of states in the d-band of Ni, i.e., a sharp peak located just above the Fermi level, strongly influences the change of the predicted magnetic signal, making it stronger than in the previously studied case of X-ray demagnetized cobalt. It impacts also the value of Curie temperature for Ni. We believe that this finding will inspire dedicated experiments investigating magnetic processes in X-ray irradiated nickel and cobalt. [ABSTRACT FROM AUTHOR]

In this communication, we describe the application of Boltzmann kinetic equations for modeling massive electronic excitation in a silicon nanocrystal film after its irradiation with intense femtosecond hard X-ray pulses. This analysis was inspired by an experiment recently performed at the X-ray free-electron laser facility SACLA, which measured a significant reduction in atomic scattering factors triggered by an X-ray pulse of the intensity ∼ 10 19 W/cm 2 , occurring on a timescale comparable with the X-ray pulse duration (6 fs full width at half maximum). We show that a Boltzmann kinetic equation solver can accurately follow the details of the electronic excitation in silicon atoms caused by such a hard X-ray pulse, yielding predictions in very good agreement with the experimental data. [ABSTRACT FROM AUTHOR]

Intense x-ray pulses can cause the non-thermal structural transformation of diamond. At the SACLA XFEL facility, pump x-ray pulses triggered this phase transition, and probe x-ray pulses produced diffraction patterns. Time delays were observed from 0 to 250 fs, and the x-ray dose varied from 0.9 to 8.0 eV/atom. The intensity of the (111), (220), and (311) diffraction peaks decreased with time, indicating a disordering of the crystal lattice. From a Debye–Waller analysis, the rms atomic displacements perpendicular to the (111) planes were observed to be significantly larger than those perpendicular to the (220) or (311) planes. At a long time delay of 33 ms, graphite (002) diffraction indicates that graphitization did occur above a threshold dose of 1.2 eV/atom. These experimental results are in qualitative agreement with XTANT+ simulations using a hybrid model based on density-functional tight-binding molecular dynamics. [ABSTRACT FROM AUTHOR]

Optical measurements under externally applied stresses allow us to study the materials' electronic structure by comparing the pressure evolution of optical peaks obtained from experiments and theoretical calculations. We examine the stress-induced changes in electronic structure for the thermodynamically stable 1T polytype of selected MX 2 compounds (M=Hf, Zr, Sn; X=S, Se), using the density functional theory. We demonstrate that considered 1T-MX 2 materials are semiconducting with indirect character of the band gap, irrespective to the employed pressure as predicted using modified Becke–Johnson potential. We determine energies of direct interband transitions between bands extrema and in band-nesting regions close to Fermi level. Generally, the studied transitions are optically active, exhibiting in-plane polarization of light. Finally, we quantify their energy trends under external hydrostatic, uniaxial, and biaxial stresses by determining the linear pressure coefficients. Generally, negative pressure coefficients are obtained implying the narrowing of the band gap. The semiconducting-to-metal transition are predicted under hydrostatic pressure. We discuss these trends in terms of orbital composition of involved electronic bands. In addition, we demonstrate that the measured pressure coefficients of HfS 2 and HfSe 2 absorption edges are in perfect agreement with our predictions. Comprehensive and easy-to-interpret tables containing the optical features are provided to form the basis for assignation of optical peaks in future measurements. [ABSTRACT FROM AUTHOR]

In this paper we address Lifshitz transition induced by applied external magnetic field in a case of iron-based superconductors, in which a difference between the Fermi level and the edges of the bands is relatively small. We introduce and investigate a two-band model with intra-band pairing in the relevant parameters regime to address a generic behaviour of a system with hole-like and electron-like bands in external magnetic field. Our results show that two Lifshitz transitions can develop in analysed systems and the first one occurs in the superconducting phase and takes place at approximately constant magnetic field. The chosen sets of the model parameters can describe characteristic band structure of iron-based superconductors and thus the obtained results can explain the experimental observations in FeSe and Co-doped BaFe2As2 compounds. [ABSTRACT FROM AUTHOR]