Search results for "ELECTRONIC STRUCTURE"
showing 10 items of 722 documents
First Principles Calculations of Atomic and Electronic Structure of Ti3+Al- and Ti2+Al-Doped YAlO3
2021
M.G.B. appreciates support from the Chongqing Recruitment Program for 100 Overseas Innovative Talents (grant no. 2015013), the Program for the Foreign Experts (grant no. W2017011), Wenfeng High-end Talents Project (grant no. W2016-01) offered by the Chongqing University of Posts and Telecommunications (CQUPT), Estonian Research Council grant PUT PRG111, European Regional Development Fund (TK141), and NCN project 2018/31/B/ST4/00924. This study was supported by a grant from Latvian Research Council No. LZP-2018/1-0214 (for AIP). Institute of Solid State Physics, University of Latvia as the Center of Excellence has received funding from the European Union’s Horizon 2020 Framework Program H202…
Heterovalent BiIII/PbII ionic substitution in one-dimensional trimethylsulfoxonium halide pseudo-perovskites (X = I, Br)
2021
We report on the synthesis and characterization of novel lead and bismuth hybrid (organic-inorganic) iodide and bromide pseudo-perovskites (ABX3) containing the trimethylsulfoxonium cation (CH3)3SO+ (TMSO) in the A site, Pb/Bi in the B site, and Br or I as X anions. All of these compounds are isomorphic and crystallize in the orthorhombic Pnma space group. Lead-based pseudo-perovskites consist of one-dimensional (1D) chains of face-sharing [PbX6] octahedra, while in the bismuth-based ones, the chains of [BiX6] are interrupted, with one vacancy every third site, leading to a zero-dimensional (0D) local structure based on separated [Bi2I9]3- dimers. Five solid solutions for the iodide with di…
Photoconductivity & photoelectron emission of LiGaO2 crystal excited in intrinsic absorption range
2019
This research is funded by the Latvian Council of Science, project “Research of luminescence mechanisms and dosimeter properties in prospective nitrides and oxides using TL and OSL methods], project No. lzp-2018/0361.
Most of the field/inductive substituent effect works through the bonds
2019
AbstractAn application of the quantum chemical modeling allowed to investigate the nature of the field/inductive substituent effect (SE). For this purpose, series of X-tert-butyl···tert-butane (TTX) complexes (where X = NMe2, NH2, OH, OMe, Me, H, F, Cl, CF3, CN, CHO, COMe, CONH2, COOH, NO2, NO) were studied. A starting distance between central carbon atoms in substituted and unsubstituted fragments of TTX, dC1–C4, was the same as the distance C1–C4 in X-substituted bicyclo[2.2.2]octane (BCO), where the SE acts both via bonds and via space. A strength of interaction between substituted and unsubstituted components of TTX was described by deformation and interaction energies. The substituent …
Linear and nonlinear optical properties of a series of Ni-dithiolene derivatives
2009
Some linear and nonlinear optical (NLO) properties of Ni(SCH)4 and several of its derivatives have been computed by employing a series of basis sets and a hierarchy of methods (e.g., HF, DFT, coupled cluster, and multiconfigurational techniques). The electronic structure of Ni(SCH)4 has been also analyzed by using CASSCF/CASPT2, ab initio valence bond, and DFT methods. In particular we discuss how the diradicaloid character (DC) of Ni(SCH)4 significantly affects its NLO properties. The quasidegeneracy of the two lowest-energy singlet states 1 mathg and 1 math1u, the clear DC nature of the former, and the very large number of low-lying states enhance the NLO properties values. These particul…
Electric control of the spin Hall effect by intervalley transitions
2013
Controlling spin-related material properties by electronic means is a key step towards future spintronic technologies. The spin Hall effect (SHE) has become increasingly important for generating, detecting and using spin currents, but its strength-quantified in terms of the SHE angle-is ultimately fixed by the magnitude of the spin-orbit coupling (SOC) present for any given material system. However, if the electrons generating the SHE can be controlled by populating different areas (valleys) of the electronic structure with different SOC characteristic the SHE angle can be tuned directly within a single sample. Here we report the manipulation of the SHE in bulk GaAs at room temperature by m…
Spin State and Ligand Dissociation in [CpCoL2] Complexes (L = PH3, H2C=CH2): A Computational Study
1999
International audience; The relative energies of [CpCoL] compounds (L = PH3, H2C=CH2) were calculated at the DFT/B3LYP level of theory. The triplet spin state was found to be favored over the singlet by between 33.0 and 21.0 kcal mol−1 for both fixed and optimized geometries. The basis set size was found to be important for the energy calculations, particularly when the energetics of ligand dissociation was examined. The role of the triplet spin state in facilitating the ligand dissociation process is discussed.
Uncovering the metastable γ-Ag2WO4 phase: a joint experimental and theoretical study
2017
The synthesis of metastable solid phases is a pivotal starting point for innovative materials research. Here, we report the synthesis by means of a precipitation method of the metastable cubic γ-Ag2WO4 phase under ambient conditions. Different experimental techniques such as X-ray diffraction (XRD) with Rietveld refinement, field emission scanning electron microscopy (FE-SEM), micro-Raman/ultraviolet-visible (UV-vis) diffuse reflectance, photoluminescence spectroscopies, and differential scanning calorimetry (DSC) were employed. To complement the experimental data, the geometry, morphology, vibrational and electronic structure of γ-Ag2WO4 were characterized and evaluated using first-princip…
The VN2 negatively charged defect in diamond. A quantum mechanical investigation of the EPR response
2020
Abstract The VN 2 − defect in diamond consists of a vacancy surrounded by two substitutional nitrogen atoms, which lower the local symmetry from Td to C2v. Calculations of the doublet ground state geometry, electronic structure, EPR parameters, and IR spectra of this defect are reported along with a preliminary investigation of the observed optical transition. For the most part our results were obtained using a uniform charge compensated supercell approach together with the B3LYP functional and all-electron Gaussian basis sets designed for the properties studied. In particular, the computed hyperfine and quadrupolar EPR parameters for the carbon and nitrogen atoms adjacent to the vacancy ag…
The composite operator method route to the 2D Hubbard model and the cuprates
2018
In this review paper, we illustrate a possible route to obtain a reliable solution of the 2D Hubbard model and an explanation for some of the unconventional behaviours of underdoped high-$T_\text{c}$ cuprate superconductors within the framework of the composite operator method. The latter is described exhaustively in its fundamental philosophy, various ingredients and robust machinery to clarify the reasons behind its successful applications to many diverse strongly correlated systems, controversial phenomenologies and puzzling materials.