Bhalchandra S. Pujari

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While graphene is a semi-metal, a recently synthesized hydrogenated graphene called graphane is an insulator. We have probed the transformation of graphene upon hydrogenation to graphane within the framework of density functional theory. By analysing the electronic structure for 18 different hydrogen concentrations, we bring out some novel features of this(More)
We have carried out ab initio electronic structure calculations on graphane (hydrogenated graphene) with single and double vacancy defects. Our analysis of the density of states reveal that such vacancies induce the mid gap states and modify the band gap. The induced states are due to the unpaired electrons on carbon atoms. Interestingly the placement and(More)
Deviations from Matthiessen's rule and resistivity saturation effects in Gd and Fe from first principles" (2014). Kirill Belashchenko Publications. Paper 25. According to earlier first-principles calculations, the spin-disorder contribution to the resistivity of rare-earth metals in the paramagnetic state is strongly underestimated if Matthiessen's rule is(More)
We developed a technique to decrease memory requirements when solving the integral equations of three-dimensional (3D) molecular theory of solvation, a.k.a. 3D reference interaction site model (3D-RISM), using the modified direct inversion in the iterative subspace (MDIIS) numerical method of generalized minimal residual type. The latter provides robust(More)
A first-principles approach to the construction of concentration-temperature magnetic phase diagrams of metallic alloys is presented. The method employs self-consistent total energy calculations based on the coherent potential approximation for partially ordered and noncollinear magnetic states and is able to account for competing interactions and multiple(More)
Using density functional theory we investigate a novel carbon allotrope 'SqC': a square planar material that can be more than tetracoordinated. Carbon atoms in this 2D square Bravais lattice form an unusual five-center four-electron bond with neighboring four carbon atoms (tetracoordination). Such an electron-deficient bonding leaves an empty orbital which(More)
2, 6, 12, and 20 electron quantum dots have been studied using coupled cluster at singles and doubles level and extensive multireference coupled cluster (MRCC) method. A Fock-space version of MRCC (FSMRCC) containing single hole-particle excited determinants has been used to calculate low-lying excited states of the above system. The ionization potential(More)
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