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Research Abstracts Online
January - December 2011

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University of Minnesota Twin Cities
College of Science and Engineering
Department of Chemical Engineering and Materials Science

PI: Matteo Cococcioni, Associate Fellow

Structural, Electronic, Magnetic, and Chemical Properties of Materials From Ab Initio Calculations

These researchers perform ab initio calculations based on density functional theory to investigate a variety of different systems. Several ongoing projects are being further developed, including the study of catalytic reactions in zeolites to synthesize or purify hydrocarbon fuels, the characterization of transition-metal oxides and minerals, the search and the optimization of "functional" materials such as intermetallic magnetic alloys and metal oxides (as VO2), and the characterization of materials for solar cell applications (including absorber layers, transparent conductive films and phosphorescent sensitizers). The researchers are also beginning two new projects focusing on high-magnetization density Fe-N compounds and on the calculation of the electronic ground state and the electron-phonon couplings in parent materials of high Tc superconductors.

Group Members

Samuel Blass, Undergraduate Student
Hsu Chiang, Graduate Student
Ning Gan, Undergraduate Student
Mark N. Mazar, Graduate Student
Srinivas Rangarajan, Graduate Student