Research Abstracts Online
January 2009 - March 2010
University of Minnesota Twin Cities
Institute of Technology
of Chemical Engineering and Materials Science
PI: Matteo Cococcioni
Electronic, Magnetic, and Structural Properties of Materials From Ab Initio Calculations
These researchers are involved in several projects using MSI resources. One project studies the structural deformation of Si and C nanoparticles under uniaxial loads. For both systems several test runs were performed to determine the threshold load for the transformation of the cubicdiamond structure. Next, they will characterize the response of these systems to stepwise progressive loads focusing on the nucleation events of the transformations, on their kinetics and on their degree of reversibility.
Another project involves an extended LDA+U+V method for correlated systems. The group has completed the development and testing of their LDA+U+V functional (extended Hubbard correction with on-site and inter-site interactions). This computational approach will be extensively employed for studying the properties of strongly correlated systems, as magnetic materials and superconductors.
A third research area, in collaboration with Ryan Elliot (Aerospace Engineering and Mechanics), has resulted in an efficient computational tool to characterize the transformations of materials under various loads (e.g., stress or magnetic field) through the interface of DFT and bifurcation computational techniques.
Other research areas include: the computational characterization of metathesis reactions on transition-metal active centers supported on zeolites; the properties of semiconductors doped with magnetic impurities and, possibly, on the magneto-structural properties of shape-memory alloys; the bonding and conduction properties of parent materials of high Tc superconductors focusing, in particular, on the electronic and structural properties of the Cu-O (super-)conductive planes; and the modeling and screening of transition-metal complexes currently investigated as sensitizers for organic solar cells.
Dipta Banu Ghosh, Research Associate
Burak Himmetoglu, Graduate Student
Vamshi Katukuri, Graduate Student
Alex Marchenko, Undergraduate Student
Mark Mazar, Graduate Student
Chun-Yi Sung, Research Associate