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Polaron formation plays a major role in determining the structural, electrical and chemical properties of ionic crystals. Using a combination of first principles calculations and scanning tunneling microscpoy/atomic force microscopy…
The adsorption of CO molecules at the Ca3Ru2O7(001) surface was studied using low-temperature scanning tunneling microscopy (STM) and density functional theory (DFT). Ca3Ru2O7 can be easily cleaved along the (001) plane, yielding a smooth,…
Polycrystalline boron-doped diamond (BDD) is widely used as a working electrode material in electrochemistry, and its properties, such as its stability, make it an appealing support material for nanostructures for electrocatalytic…
Low-dimensional electron systems, as realized naturally in graphene or created artificially at the interfaces of heterostructures, exhibit a variety of fascinating quantum phenomena with great prospects for future applications. Once…
Due to its tunable band gap, anisotropic behavior, and superior thermoelectric properties, device applications using layered tellurene (Te) are becoming attractive. Here, we report a thinning technique for exfoliated tellurene nanosheets…
We investigate transport through ionic liquid gated field effect transistors (FETs) based on exfoliated crystals of semiconducting WS$_2$. Upon electron accumulation, at surface densities close to -or just larger than- 10$^{14}$ cm$^{-2}$,…
Thin layers of orthorhombic uranium ({\alpha}-U) have been grown onto buffered sapphire substrates by d.c. magnetron sputtering, resulting in the discovery of new epitaxial matches to Ti(00.1) and Zr(00.1) surfaces. These systems have been…
Ba2CoWO6 (BCoW) has been synthesized in polycrystalline form by solid state reaction at 1200C. Structural characterization of the compound was done through X-ray diffraction (XRD) followed by Rietveld analysis of the XRD pattern. The…
We present and discuss the results of ab initio DFT plane-wave supercell calculations of the atomic and molecular oxygen adsorption and diffusion on the LaMnO3 (001) surface which serves as a model material for a cathode of solid oxide fuel…
There have existed for a long time a paradigm that TiO phases at ambient conditions are stable only if structural vacancies are available. Using an evolutionary algorithm, we perform an ab initio search of possible zero-temperature…
Bismuth oxyselenide (Bi$_2$O$_2$Se) attracts great interest as a potential n-type complement to p-type thermoelectric oxides in practical applications. Previous investigations were generally focused on polycrystals. Here, we performed a…
Ba(Fe$_{1/2}$Nb$_{1/2}$)O$_3$ (BFN) ceramics are considered to be promising for technological applications owing to their high dielectric constant over a wide range of temperatures. However, there exists considerable discrepancy over the…
We calculate numerically the emissivity and surface flux of electron-electron bremsstrahlung radiation from the surface of a bare quark star. The restricted electronic phase space due to the presence of an effective photon mass results in a…
Polymorphs are distinct structural forms of the same compound and offer unique opportunities to tailor material properties without altering chemical composition. In particular, the polymorphs of WO$_3$ have been widely explored for their…
Structural and optical properties of several high light output halide scintillators and closely related materials are presented based on first principles calculations. The optical properties are based on the Engel-Vosko generalized gradient…
DFT and AIMD are used to investigate the structural, stability, electronic, thermal, and optical properties of the quasi-2D C2N2O structure. The structure exhibits thermal and energy stability, signifying robustness under ambient…
We report a hidden density-wave instability in the trimer-based ruthenate Ba4Ru3O10, previously regarded as a pure antiferromagnet with a phase transition at TA=100 K. This transition is manifested in lattice parameters, transport,…
First-principles calculations based on density functional theory (DFT) and the pseudopotential method have been used to study the stoichiometric and reduced SnO2 (110) surface. The ionic relaxations are found to be moderate for both the…
We report on the electrical properties of polycrystalline NbO2 thin film vertical devices grown on TiN coated SiO2/Si substrates using pulsed laser deposition. First, we analyzed the thickness and contact size dependences of threshold…
Local density approximation (LDA) to the density functional theory (DFT) has continuous derivative of total energy as a number of electrons function and continuous exchange-correlation potential, while in exact DFT both should be…