B. Kishore Babu

Structural, electronic and elastic properties of KCaF3 and RbCaF3 for vacuum-ultraviolet-transparent lens materials

The first principles calculation within the full potential linearized augmented plane wave (FP-LAPW) method is applied to study the structural, electronic and elastic properties of cubic perovskite-type compounds KCaF3 and RbCaF3. The exchange correlation effects are included through the LDA, GGA and modified Becke-Johnson (mBJ) exchange potential. The calculated structural properties such as equilibrium lattice constant, the bulk modulus and its pressure derivative are in good agreement with the available data. KCaF3 and RbCaF3 have wide and indirect band gaps and they agree with experimental values. The elastic properties such as elastic constants, anisotropy factor, shear modulus, Young’s modulus and Poisson’s ratio are obtained for the first time. KCaF3 and RbCaF3 are elastically anisotropic and the B/G ratio indicate that these are ductile materials.

Structural, spectroscopic and electrochemical study of V5+ substituted LiTi2(PO4)3 solid electrolyte for lithium-ion batteries

Vanadium substituted LiTi2(PO4)3 (LTP) samples of composition of Li1−x[Ti2−xVx](PO4)3 (x = 0.0, 0.05, 0.10 and 0.15) have been prepared by solid-state reaction method. XRD data for these compositions indicated the formation of phase pure materials of rhombohedral structure with space group R

Influence of Zr4+ doping on structural, spectroscopic and conductivity studies of lithium titanium phosphate

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Effect of Fe3+ doping on the structure and conductivity of LiTi2(PO4)3

c (167). Microstructural studies by scanning electron microscope indicated particle size in the range of 0.5–1 μm. Electrochemical impedance studies showed that ionic conductivity is high for x = 0.10 composition. a.c. and d.c. conductivity results up to 573 K are in accordance with the Jonscher’s power law. Cyclic voltammetry study showed its electrochemical stability in the voltage range from 0.5 to 3.5 V.

A concise stereoselective synthesis of (+)-1-deoxy-6-epi-castanospermine

Ab initio calculations are performed on the electronic, structural, elastic and optical properties of the cubic per-ovskite KCdF3. The Kohn—Sham equations are solved by applying the full potential linearized augmented plane wave (FP-LAPW) method. The exchange correlation effects are included through the local density approximation (LDA), generalized gradient approximation (GGA) and modified Becke-Johnson (mBJ) exchange potential. The calculated lattice constant is in good agreement with the experimental result. The elastic properties such as elastic constants, anisotropy factor, shear modulus, Youngs modulus and Poissons ratio are calculated. KCdF3 is ductile and elastically anisotropic. The calculations of the electronic band structure, density of states (DOS) and charge density show that this compound has an indirect energy band gap (M—Γ) with a mixed ionic and covalent bonding. The contribution of the different bands is analyzed from the total and partial density of states curves. Optical response of the dielectric functions, optical reflectivity, absorption coefficient, real part of optical conductivity, refractive index, extinction coefficient and electron energy loss, are presented for the energy range of 0–40 eV. The compound KCdF3 can be used for high-frequency optical and optoelectronic devices.