相关论文: Ab-initio study of structural, vibrational and opt…

Vanadium oxides have been highly attractive for over half a century since the discovery of the metal insulator transition near room temperatures. Here NaxVO2 is studied through a systematic comparison with other layered sodium metal oxides…

Interfacial charge transfer in oxide heterostructures gives rise to a rich variety of electronic and magnetic phenomena. Designing heterostructures where one of the thin-film components exhibits a metal-insulator transition opens a…

We present density functional theory calculations on the crystal structure, equation of state, vibrational properties and electronic structure of nitrogen-rich solid energetic material guanidinium 2-methyl-5-nitraminotetrazolate (G-MNAT).…

Ultracold polar and magnetic ${}^{23}$Na${}^6$Li molecules in the rovibrational ground state of the lowest triplet $a^3\Sigma^+$ electronic state have been recently produced. Here, we calculate the electronic and rovibrational structure of…

Transition metal oxides are considered promising thermoelectric materials for harvesting high-temperature waste heat due to their stability, abundance and low toxicity. Despite their typically strong ionic character, they can exhibit…

The vibronic coupling effect in nitrogen 1s X-ray photoelectron spectra (XPS) was systematically studied for a family of 17 bicyclic indole molecules by combining Franck-Condon simulations (including the Duschinsky rotation effect) and…

We present a combined study based on experimental measurements of infrared (IR) dielectric function and first-principles calculations of IR spectra and vibrational density of states (VDOS) of amorphous alumina (am-Al$_2$O$_3$). In…

Accurate high-energy electron diffraction measurements of structure factors of NiO have been carried out to investigate how strong correlations in the Ni 3d shell affect electron charge density in the interior area of nickel ions and…

We report calculations of the band structures and density of states of the four transition metal monoxides MnO, FeO, CoO and NiO using the hybrid density functional sX-LDA. Late transition metal oxides are prototypical examples of strongly…

Lithium-rich complex transition-metal oxides Li$_2$MoO$_3$, Li$_2$RuO$_3$, Li$_3$RuO$_4$, Li$_3$NbO$_4$, Li$_5$FeO$_4$, Li$_5$MnO$_4$ and their derivatives are of interest for high-capacity battery electrodes. Here, we report a…

Dynamical properties of the lattice structure was studied by optical spectroscopy in ACr2O4 chromium spinel oxide magnetic semiconductors over a broad temperature region of T=10-335K. The systematic change of the A-site ions (A=Mn, Fe, Co,…

Based on first-principles calculations we performed a systematic study of the energetic stability, structural characterization, and electronic properties of the fully oxidized $A_{2}B$, electrenes, with the following combinations, (i)…

The ordered structure of MgO-ZnO alloy system is a versatile tunable optical material promising for diverse optoelectronic applications. However, isovalent and isostructural alloy compositions of MgO-ZnO are generally unstable at ambient…

We report the structural, resistivity, impedance, and dielectric studies of isovalent substituted Na$_{3}$Zr$_{2-x}$Ti$_{x}$Si$_2$PO$_{\rm 12}$ ($x=$ 0.1--0.4) NASICON type solid electrolyte materials. The Rietveld refinement of XRD…

Oxide heterostructures and superlattices have attracted a great deal of attention in recent years owing to the rich exotic properties encountered at their interfaces. We focus on the potential of tunable correlated oxides by investigating…

We investigate the structural, vibrational, morphological, and electronic properties of Nb substituted orthovanadate LaV$_{1-x}$Nb$_x$O$_4$ samples prepared by the solid-state reaction method. The x-ray diffraction (XRD) analysis reveals…

The insulating state is one of the most basic electronic phases in condensed matter. This state is characterised by an energy gap for electronic excitations that makes an insulator electrically inert at low energy. However, for complex…

We present a method for calculating the spectrum of extended solids within reduced density matrix functional theory. An application of this method to the strongly correlated transition metal oxide series demonstrates that (i) an insulating…

Electronic structures of very dilute Cr- or Ru-doped Nd_{1/2}A_{1/2}MnO_{3} (NAMO; A=Ca, Sr) manganites have been investigated using the Mn and Cr 2p -> 3d resonant photoemission spectroscopy (PES). All the Cr- and Ru-doped NAMO systems…

Interfaces between correlated complex oxides are promising avenues to realize new forms of magnetism that arise as a result of charge transfer, proximity effects and locally broken symmetries. We report upon the discovery of a non-collinear…