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Full-Text Articles in Engineering
Dynamical Instability And Fermi Surface Topology In Ni2Fega From First Principles, Satyananda Chabungbam, Gowtham S, Munima Sahariah
Dynamical Instability And Fermi Surface Topology In Ni2Fega From First Principles, Satyananda Chabungbam, Gowtham S, Munima Sahariah
Data Science Publications
The phonon spectrum of stoichiometric Heusler alloy Ni2FeGa is calculated for the high-temperature cubic austenite phase by using first-principles density functional perturbation theory. We also compute the elastic constants of the alloy from the initial slopes of the acoustic phonon branch. The TA2 phonon branch along [110] direction shows softening with a minimum dip at ζ=0.58 which indicates the possibility of modulated phases prior to martensitic transformation. We also map the Fermi surface of this alloy both in 3D and 2D to check the presence of any nesting vectors. The observed nesting parameter is in good agreement …
Physisorption Of Nucleobases On Graphene: Density-Functional Calculations, Gowtham S, Ralph H. Scheicher, Rajeev Ahuja, Ravindra Pandey, Shashi P. Karna
Physisorption Of Nucleobases On Graphene: Density-Functional Calculations, Gowtham S, Ralph H. Scheicher, Rajeev Ahuja, Ravindra Pandey, Shashi P. Karna
Data Science Publications
We report the results of our first-principles investigation on the interaction of the nucleobases adenine (A), cytosine (C), guanine (G), thymine (T), and uracil (U) with graphene, carried out within the density-functional theory framework, with additional calculations utilizing Hartree-Fock plus second-order Møller-Plesset perturbation theory. The calculated binding energy of the nucleobases shows the following hierarchy: G>A≈T≈C>U, with the equilibrium configuration being rather similar for all five of them. Our results clearly demonstrate that the nucleobases exhibit significantly different interaction strengths when physisorbed on graphene. The stabilizing factor in the interaction between the base molecule and graphene sheet is …