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تسجيل مستخدم جديدRole of electron and hole centers in energy transfer in BaBrI crystals
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In this paper we study a role of F-centers, hole centers and excitons in energy transfer in Eu-doped BaBrI crystals. Optical absorption spectra, thermally stimulated (TSL) and photostimulated (PSL) luminescence in wide temperature range 7-300 K are studied in undoped and doped with different concentrations of Eu ions BaBrI crystals. Based on experimental and calculated results two possible energy transfer processes from host to Eu$^{2+}$ ions are established.
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The crystal growth procedure and luminescence properties of pure and Eu$^{2+}$-doped BaBrI and SrBrI crystals are reported. Emission and excitation spectra were recorded under ultraviolet and vacuum ultraviolet excitations. The energy of the first Eu
$^{2+}$ 4f-5d transition and SrBrI band gap are obtained. The electronic structure calculations were performed within GW approximation as implemented in the Vienna Ab Initio Simulation Package. The energy between lowest Eu$^{2+}$ 5d state and the bottom of conduction band are found based on luminescence quenching parameters. The vacuum referred binding energy diagram of lanthanide levels was constructed using the chemical shift model.
The work is necessitated by search for new materials to detect ionizing radiation. The rare-earth ions doped with ternary alkali earth-halide systems are promising scintillators showing high efficiency and energy resolution. Some aspects of crystal g
rowth and data on the structural and luminescence properties of BaBrI and BaClI doped with low concentrations of $mathrm{Eu^{2+}}$ ions are reported. The crystals are grown by the vertical Bridgman method in sealed quartz ampoule. New crystallography data for BaClI single crystal obtained by single crystal X-ray diffraction method are presented in this paper. Emission, excitation and optical absorption spectra as well as luminescence decay kinetics are studied under excitation by X-ray, vacuum ultraviolet and ultraviolet radiation. The energies of the first 4f-5d transition in $mathrm{Eu^{2+}}$ and band gap of the crystals have been obtained. We have calculated the electronic band structure of the crystals using density functional theory as implemented in the latin{Ab Initio}. Calculated band gap energies are in accord with the experimental estimates. The energy of gaps between the occupied Eu$^{2+}$ 4f level and the valence band top are predicted. In addition, positions of lanthanide energy levels in relation to valence band have been constructed using the chemical shift model.
An accurate description of nonadiabatic energy relaxation is crucial for modeling atomistic dynamics at metal surfaces. Interfacial energy transfer due to electron-hole pair excitations coupled to motion of molecular adsorbates is often simulated by
Langevin molecular dynamics with electronic friction. Here, we present calculations of the full electronic friction tensor by using first order time-dependent perturbation theory (TDPT) at the density functional theory (DFT) level. We show that the friction tensor is generally anisotropic and non-diagonal, as found for hydrogen atom on Pd(100) and CO on a Cu(100) surfaces. This implies that electron-hole pair induced nonadiabatic coupling at metal surfaces leads to friction-induced mode coupling, therefore opening an additional channel for energy redistribution. We demonstrate the robustness and accuracy of our results by direct comparison to established methods and experimental data.
A comparative first-principles study of possible bismuth-related centers in TlCl and CsI crystals is performed and the results of computer modeling are compared with the experimental data. The calculated spectral properties of the bismuth centers sug
gest that the IR luminescence observed in TlCl:Bi is most likely caused by Bi--Vac(Cl) centers (Bi^+ ion in thallium site and a negatively charged chlorine vacancy in the nearest anion site). On the contrary, Bi^+ substitutional ions and Bi_2^+ dimers are most likely responsible for the IR luminescence observed in CsI:Bi.
Developing the field of quantum information science (QIS) hinges upon designing viable qubits, the smallest unit in quantum computing. One approach to creating qubits is introducing paramagnetic defects into semiconductors or insulators. This class o
f qubits has seen success in the form of nitrogen-vacancy centers in diamond, divacancy defects in SiC, and P doped into Si. These materials feature paramagnetic defects in a low nuclear spin environment to reduce the impact of nuclear spin on electronic spin coherence. In this work, we report single crystal growth of Ba$_2$CaWO$_{6-delta}$, and the coherence properties of controllably introduced W$^{5+}$ spin centers generated by oxygen vacancies. Ba$_2$CaWO$_{6-delta}$ ($delta$ = 0) is a B-site ordered double perovskite with a temperature-dependent octahedral tilting wherein oxygen vacancies generate W$^{5+}$ (d$^1$), $S = frac{1}{2}, I$ = 0, centers. We characterized these defects by measuring the spin-lattice ($T_1$) and spin-spin relaxation ($T_2$) times from T = 5 to 150 K. At T = 5 K, $T_1$ = 310 ms and $T_2$ = 4 $mu$s, establishing the viability of these qubit candidates. With increasing temperature, $T_2$ remains constant up to T = 60 K and then decreases to $T_2$ $approx$ 1 $mu$s at T = 90 K, and remains roughly constant until T = 150 K, demonstrating the remarkable stability of $T_2$ with increasing temperature. Together, these results demonstrate that controlled defect generation in double perovskite structures can generate viable paramagnetic point centers for quantum applications and expand the field of potential materials for QIS.
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