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Study of elastic properies of Ti3Al intermetallic compound using the ab initio calculation
(2014)
The elastic properties of a Ti3Al intermetallic compound were studied using full potential (FP LAPW ) with the APW+lo method. The FP-LAPW is among the most accurate band structure calculations currently available and is ...
Ab Initio Spin-Polarized calculations of Fluorine Trimers on Graphene
(Springer/Plenum Publishers, 2015-04)
We studied the magnetic states of fluorine trimers on graphene by using spin-polarized density functional calculations. We considered the absorption of fluorine atoms on one side of the graphene sheet (cis-clusters). Several ...
Performance of modified Lennard-Jones potential to seed ab initio calculations of small cadmium clusters
(2013)
Weakly bonded Cadmium clusters have, even for small number of atoms, many isomers that are stable structures. Before any attempt to use ab initio calculations on these clusters, a limited set of good possible stable isomers ...
Electronic band structure of the Pt(1 1 1) surface: An ab initio and tight-binding study ? I
(Computational Materials Science, 2020)
Edge effects in bilayer graphene nanoribbons: Ab initio total-energy density functional theory calculations
(AMER PHYSICAL SOC, 2009)
We show that the ground state of zigzag bilayer graphene nanoribbons is nonmagnetic. It also possesses a finite gap, which has a nonmonotonic dependence with the width as a consequence of the competition between bulk and ...