This award is funded under the American Recovery and Reinvestment Act of 2009 (Public Law 111-5).
This proposal requests support for expanding and strengthening the computational facilities of the W.M. Keck Computational Materials Theory Center (CMTC) at California State University Northridge, a minority-serving institution. The proposed research programs include: (1) Multiscale modeling of the interplay of magnetism and mechanical strength of NiAl alloys; (2) Novel transport, fractionalization and topological order in electronic materials with unusual symmetries, and (3) Spin transport in complex magnetic/ferroelectric interfaces and graphene nanogaps. We will develop state-of-the-art multiscale methodologies that couple quantum mechanics, statistical mechanics and continuum mechanics to bear on important materials problems. The project will shed light on the interplay between quantum magnetism and mechanical response of materials, which has been traditionally overlooked. The project will also advance the understanding of physical phenomena underlying the novel 2D electron systems. A broad range of transport problems, such as charge and spin transport in novel nanoscale magnetic, magnetoelectric, ferroelectric, and piezoelectric heterostructures and DNA molecules.
Layman Summary: This award is funded under the American Recovery and Reinvestment Act of 2009 (Public Law 111-5).
The project will impact on the design of advanced high-temperature alloys used for example in aircraft engines, future development of new magneto-electronic devices, topological quantum computing and new kinds of resistive switches and ferroelectric memories used for future generation of computers. The novel graphene nanopore approach for electron and spin transport in single-stranded DNA has significant and unique potential for contributing to emerging technologies for rapid DNA sequencing. The proposed computational techniques will be applied to address a broad array of problems in physics, materials science, and mechanical engineering, etc. The computational codes will be made freely available to the research community. The research results will be integrated into both an undergraduate course in Computational Materials Science and a graduate course in Solid State Physics. As an integral part of the Center, the CMTC will continue providing interdisciplinary training for the next generation of materials scientists, including students from underrepresented groups, and offering opportunities for high-school teachers and their students, via the annual NSF funded Teacher's Camp, to learn about materials science.
This project supports for expanding and strengthening the computational facility of the W.M. Keck Computational Materials Theory Center at California State University Northridge, a Hispanic-serving institution. The proposed research programs (RP) include: Multiscale modeling of the interplay of magnetism and mechanical strength of NiAl alloys (RP-1); Novel transport, fractionalization and topological order in electronic materials with unusual symmetries (RP-2); and Spin transport in complex magnetic/ferroelectric interfaces and graphene nanogaps (RP-3). Intellectual Merit: State-of-the-art computational approaches have been applied to fundamentally important problems in materials science and condensed matter physics. RP-1 employed the novel quasicontinuum density functional theory (QCDFT) method recently developed for metallic systems, which allowed bridging the quantum, classical atomistic and continuum length scales. RP-1 explored a new fundamental concept involving the interplay between quantum magnetism and the mechanical response of materials, thus involving cross-fertilization between two disparate disciplines. RP-2 developed novel and efficient numerical methods, based on topological invariant quantities, to study quantum transport, topological properties and quantum phase transition for interacting and spin-orbit coupled electron systems. These topics are of fundamental importance for the understanding of new physical phenomena emerging in semiconductor physics. RP-3 developed and applied novel first-principles electron transport methods to investigate the electronic, magnetic and transport properties of ferromagnetic and ferroelectric tunnel junctions. This work elucidated the interplay between the ferromagnetic and ferroelectric properties of the tunnel junction on the spin current and the spin transfer torque. RP-3 also developed a new understanding of electron- and spin-transport transverse to the single strand DNA backbone through a graphene nanogap. Broader Impact: The research project has touched upon a wide range of research areas from elucidating fundamental physical phenomena in strongly-correlated quantum systems to emerging technologies in optoelectronics, spintronics, photovoltaics and advanced alloys for aerospace and nuclear applications. The acquired Beowulf cluster provided core research resources for the three faculty members and their research groups. Therefore the project has had broad impacts on research, education and training of diverse groups including seven postdoctoral fellows, six graduate students and three undergraduate students. One of the postdoc fellows is currently a faculty member in Taiwan. One graduate student has since received Ph. D and become a staff scientist in China. Two of the MS graduate students are presently enrolled in Ph. D physics programs at UC San Diego and UC Irvine, and another MS graduate student is a Physics instructor at a local community college. One of the undergraduate students is enrolled in the Ph.D. program in Texas A&M University and another undergraduate is a high-school science teacher. The computer cluster has also helped hands-on training of students in modern electronic structure calculations of the structural, electronic, optical and magnetic properties of materials. These topics were covered in Solid State Physics course (Phys480) in last year. More advanced and specialized subjects on quantum mechanical simulations of materials are covered in Phys595CMP on "Electronic Structure Calculations of Materials" offered in Spring 2011.
