Properties of New Materials
Department of Physics
The University of Texas at Austin
Leonard Kleinman, Professor of Physics at UT Austin, and postdoctoral researcher Bhagawan R. Sahu work on fundamental questions in the physics of materials, including materials that are important in the electronics industry. Sahu and two graduate students are working on a number of computational projects using TACC's Lonestar machine to do density-functional theory with a full-potential code called Wien2k. The quantum chemical calculations are computationally intensive but give highly accurate estimates of the material, magnetic, and electronic properties of the materials under study. These include lithium boron hydride, a potential medium for hydrogen storage; organic materials adsorbed on pure silicon; and a group of insulating materials (oxides of yttrium, manganese, and tantalum) that may have a variety of properties attractive either for insulation (as in capacitors) or for information storage and retrieval. The work is underwritten by The Welch Foundation of Houston, which supports basic chemical research.
