Search results for "electronic structure"
showing 10 items of 722 documents
Comparative theoretical study of the Ag–MgO (100) and (110) interfaces
1999
We have calculated the atomic and electronic structures of Ag–MgO(100) and (110) interfaces using a periodic (slab) model and an ab initio Hartree–Fock approach with a posteriori electron correlation corrections. The electronic structure information includes interatomic bond populations, effective charges, and multipole moments of ions. This information is analyzed in conjunction with the interface binding energy and the equilibrium distances for both interfaces for various coverages. There are significant differences between partly covered surfaces and surfaces with several layers of metal, and these can be understood in terms of electrostatics and the electron density changes. For complet…
First principles hybrid Hartree-Fock-DFT calculations of bulk and (001) surface F centers in oxide perovskites and alkaline-earth fluorides
2020
Valuable discussions with E. A. Kotomin are gratefully acknowledged. Research contribution of R. E. and A. I. P. has been performed within the framework of the EUROfusion Enabling Research project: ENR-MFE19.ISSP-UL-02 “Advanced experimental and theoretical analysis of defect evolution and structural disordering in optical and dielectric materials for fusion applications.” The views and opinions expressed herein do not necessarily reflect those of the European Commission.
Insights into Intrinsic Defects and the Incorporation of Na and K in the Cu2ZnSnSe4 Thin-Film Solar Cell Material from Hybrid-Functional Calculations
2016
We have performed density functional theory calculations using the HSE06 hybrid functional to investigate the energetics, atomic, and electronic structure of intrinsic defects as well as Na and K impurities in the kesterite structure of the Cu2ZnSnSe4 (CZTSe) solar cell material. We found that both Na and K atoms prefer to be incorporated into this material as substitutional defects in the Cu sublattice. At this site highly stable (Na–Na), (K–K), and (Na–K) dumbbells can form. While Na interstitial defects are stable in CZTSe, the formation of K interstitial defects is unlikely. In general, the calculated formation energies for Na-related defects are always lower compared to their K-related…
Comparative Theoretical Analysis of BN Nanotubes Doped with Al, P, Ga, As, In, and Sb
2013
SUMMARY AND CONCLUDING REMARKS We have performed large-scale first-principles calculations ofthe electronic structure of (5,5) boron nitride nanotubescontaining the following substitutional impurity atoms: Al, P,Ga, As, In, and Sb. Calculations have been performed using thetwo methods: (i) linear combination of atomic orbitals(LCAO) with the atomic-centered Gaussian-type functions asa basis set and (ii) linearized augmented cylindrical wave(LACW) accompanied with the local density functional andmuffin-tin approximations for the electronic potential. In arelatively good qualitative agreement, both methods predict lowformation energies and, thus, relative stability of point defectsthat are assoc…
Tailoring the anomalous Hall effect of SrRuO$_3$ thin films by strain: a first principles study
2021
Motivated by the recently observed unconventional Hall effect in ultra-thin films of ferromagnetic SrRuO$_3$ (SRO) we investigate the effect of strain-induced oxygen octahedral distortion in the electronic structure and anomalous Hall response of the SRO ultra-thin films by virtue of density functional theory calculations. Our findings reveal that the ferromagnetic SRO films grown on SrTiO$_3$ (in-plane strain of $-$0.47$\%$) have an orthorhombic (both tilting and rotation) distorted structure and with an increasing amount of substrate-induced compressive strain the octahedral tilting angle is found to be suppressed gradually, with SRO films grown on NdGaO$_3$ (in-plane strain of $-$1.7$\%$…
Dielectric response of BaTiO3 electronic states under AC fields via microsecond time-resolved X-ray absorption spectroscopy
2021
Abstract For the first time, the dielectric response of a BaTiO 3 thin film under an AC electric field is investigated using microsecond time-resolved X-ray absorption spectroscopy at the Ti K-edge in order to clarify correlated contributions of each constituent atom on the electronic states. Intensities of the pre-edge e g peak and shoulder structure just below the main edge increase with an increase in the amplitude of the applied electric field, whereas that of the main peak decreases in an opposite manner. Based on the multiple scattering theory, the increase and decrease of the e g and main peaks are simulated for different Ti off-center displacements. Our results indicate that these s…
Electronic structure and magnetic order in Cu Zn(1−)O: A study GGA and GGA + U
2019
Abstract Based on density functional theory within GGA formalism, first-principles calculations were performed in order to study the structural, electronic, and magnetic properties of Cu-doped ZnO compound with dopant concentrations x = 0.028, 0.042, 0.056, and 0.125. It was found that CuxZn(1−x)O is ferromagnetic for both the closest and farthest impurity distances, but it is more stable energetically for the closest one. For all concentrations we obtained nearly half − metallic behavior. The calculations show that two substitutional Cu atoms introduce a magnetic moment of about 2.0 μB for all dopant concentrations. The results indicate that the magnetic ground state originates from the st…
Half-Heusler materials as model systems for phase-separated thermoelectrics
2015
Semiconducting half-Heusler compounds based on NiSn and CoSb have attracted attention because of their good performance as thermoelectric materials. Nanostructuring of the materials was experimentally established through phase separation in (T1−x′Tx″)T(M1−yMy′) alloys when mixing different transition metals (T, T′, T″) or main group elements (M, M′). The electric transport properties of such alloys depend not only on their micro- or nanostructure but also on the atomic-scale electronic structure. In the present work, the influence of the band structure and density of states on the electronic transport and thermoelectric properties is investigated in detail for the constituents of phase-sepa…
Low-temperature luminescence of CdI2 under synchrotron radiation
2020
Synchrotron radiation is applied to study visible and UV luminescence spectra and their excitation spectra of undoped as well as In and Sb doped cadmium iodide crystals at 10 K. The origin of principal luminescence bands and the role of impurities in the formation of emission centers are discussed. The luminescence properties have been explained based on the electronic structure of CdI2 crystals.
Ab initio calculations of the electronic structure for Mn2+-doped YAlO3 crystals
2020
The electronic structure of Mn2+ ion substituted for the host Y atom in orthorhombic bulk YAlO3 crystals has been calculated by means of hybrid exchange-correlation functional HSE within density functional theory. The supercell approach has been used to simulate in Pbnm YAlO3 crystal the point defects, Mn-dopant and compensated the F+ center (oxygen vacancy with one trapped electron), to make unit cell neutral. Large 2 × 2 × 2 supercells of 160 atoms allow us to simulate substitutional point defect with concentration of about 3%. Mn2+ ions substituting for host Y form covalent Mn–O bonds, in opposite to the mostly ionic Y–O bond. The F center inserted to compensate the Mn2+ dopant in YAlO3 …