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N. Singh

Publications and source records attributed to N. Singh.

24 records · Page 2Linked to original sources

Colossal Thermoelectric Power Factor in K$_{7/8}$RhO$_2$

We discuss the thermoelectric and optical properties of layered K$_{x}$RhO$_{2}$ (\emph{x} = 1/2 and 7/8) in terms of the electronic structure determined by first principles calculations as well as Boltzmann transport theory. Our optimized lattice constants differ significantly from the experiment, but result in optical and transport properties close to the experiment. The main contribution to the optical spectra are due to intra and inter-band transitions between the Rh 4\emph{d} and O 2\emph{p} states. We find a similar power factor for pristine K$_{x}$RhO$_{2}$ at low and high cation concentartions. Our transport results of hydrated K$_{x}$RhO$_{2}$ at room temperature show highest value of the power factor among the hole-type materials. Specially at 100 K, we obtain a value of 3$\times$10$^{-3}$ K$^{-1}$ for K$_{7/8}$RhO$_{2}$, which is larger than that of Na$_{0.88}$CoO$_{2}$ {[}M. Lee \emph{et al}., Nat. Mater. 5, 537 (2006){]}. In general, the electronic and optical properties of K$_{x}$RhO$_{2}$ are similar to Na$_{x}$CoO$_{2}$ with enhanced transport properties in the hydrated phase.

cond-mat.mtrl-sci↗

Half-metallicity and giant magneto-optical Kerr effect in N-doped NaTaO$_3$

We employ density functional theory using the modified Becke-Johnson (mBJ) approach to investigate the electronic and magneto-optical properties of N-doped NaTaO$_3$. The mBJ results reveal a half metallic nature of NaTaO$_2$N, in contrast to results obtained by the generalized gradient approximation. We find a giant polar Kerr rotation of 2.16$^{\circ}$ at 725 nm wave length (visible region), which is high as compared to other half metallic perovskites as well as to the prototypical half metal PtMnSb.

cond-mat.mtrl-sci↗

Influence of substitution on the optical properties of functionalized pentacene monomers and crystals: Experiment and theory

The influence of solubilizing substitutional groups on the electronic and optical properties of functionalized pentacene molecules and crystals have been investigated. Density functional theory is used to calculate the electronic and optical properties of pentacene, TIBS-CF$_{3}$-pentacene, and TIPS-pentacene. The results are compared with experimental absorption spectra of solutions and the complex dielectric function of thin films in the 1 eV to 3 eV energy range. In all cases, the band gaps of the isolated molecules are found to be smaller than those of the crystals. The absorption spectra and dielectric function are interpreted in terms of the transitions between the highest occupied molecular orbitals and lowest unoccupied molecular orbitals. The bands associated to C and Si atoms connecting the functional side group to the pentacene in the (6,13) positions are found to be the main contributors to the optical transitions. The calculated dielectric functions of thin films agree with the experimental results. A redshift is observed in crystals as compared to molecules in experiment and theory both, where the amplitude depends on the packing structure.

cond-mat.mtrl-sci↗

Impact of lattice strain on the tunnel magneto-resistance in Fe/Insulator/Fe and Fe/Insulator/La$_{0.67}$Sr$_{0.33}$MnO$_{3}$ magnetic tunnel junctions

The objective of this work is to describe the tunnel electron current in single barrier magnetic tunnel junctions within a new approach that goes beyond the single-band transport model. We propose a ballistic multi-channel electron transport model that can explain the influence of in-plane lattice strain on the tunnel magnetoresistance as well as the asymmetric voltage behavior. We consider as an example single crystal magnetic Fe(110) electrodes for Fe/Insulator/Fe and Fe/Insulator/La$_{0.67}$Sr$_{0.33}$MnO$_{3}$ tunnel junctions, where the electronic band structures of Fe and La$_{0.67}$Sr$_{0.33}$MnO$_{3}$ are derived by \it{ab-initio} calculations.

cond-mat.mtrl-sci↗

A first principles investigated optical spectra of oxizided graphene

The electronic and optical properties of mono, di, tri, and tetravacancies in graphene are studied in comparison to each other, using density functional theory. In addition, oxidized monovacancies are considered for different oxygen concentrations. Pristine graphene is found to be more absorptive than any defect configuration at low energy. We demonstrate characteristic differences in the optical spectra of the various defects for energies up to 3 eV. This makes it possible to quantify by optical spectroscopy the ratios of the defect species present in a sample.

cond-mat.mes-hall↗

An extremely luminous panchromatic outburst from the nucleus of a distant galaxy

Variable X-ray and gamma-ray emission is characteristic of the most extreme physical processes in the Universe, and studying the sources of these energetic photons has been a major driver in astronomy for the past 50 years. Here we present multiwavelength observations of a unique gamma-ray selected transient, discovered by Swift, which was accompanied by bright emission across the electromagnetic spectrum, and whose properties are unlike any previously observed source. We pinpoint the event to the center of a small, star-forming galaxy at redshift z=0.3534. Its high-energy emission has lasted much longer than any gamma-ray burst, while its peak luminosity was about 100 times higher than the brightest active galactic nuclei. The association of the outburst with the center of its host galaxy suggests that this phenomenon has its origin in a new, rare mechanism associated with a massive black hole in the nucleus of a galaxy.

astro-ph.HE↗