Tags: Electronic Structure theory

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  1. Electronic Structure Theory of Dilute Impurity Alloys: GaBiP and GaBiAs

    18 Jan 2013 | | Contributor(s):: M. Usman

    We report an atomistic model established for electronic structure calculations of GaBiAs (0 < Bi < 12%) alloys based on empirical tight binding parameters. Alloy supercells consisting of 1000 and 8000 atoms are relaxed using valence force field (VFF) method, including anharmonic corrections to...

  2. Fazel Shojaei

    http://nanohub.org/members/124276

  3. Hemanadhan Myneni

    http://nanohub.org/members/69465

  4. Muhammad Usman

    Muhammad Usman was graduated from the Electrical & Computer Engineering Department of Purdue University in August 2010. His PhD thesis was theoretical modelling and simulations of InGaAs/GaAs...

    http://nanohub.org/members/9702

  5. OnlineSimulation tutorial and assignment: electronic structure and spin in O2 molecule

    21 Feb 2015 | | Contributor(s):: Alejandro Strachan

    In this tutorial students will use density functional theory (DFT) calculations using the nanoHUB tool SeqQuest to study the electronic structure and bonding in the O2 molecular. The tutorial shows how to predict the relaxed bond distance in O2 (i.e. minimum energy structure) both for...

  6. OnlineSimulation tutorial and assignment: electronic structure and spin of the O atom

    21 Feb 2015 | | Contributor(s):: Alejandro Strachan

    In this tutorial students will use density functional theory (DFT) calculations using the nanoHUB tool SeqQuest to study the electronic structure of the oxygen atom. The tutorial shows how to compute energy for the spin 1 (triplet) and spin 0 (singlet) states and analyze the exchange...