A theme of my research is to study structural, electronic, optical and magnetic properties of materials, aiming to understand, predict, optimize materials properties and design novel functional materials.
Materials modeling and simulation using first-principles (or ab-initio) calculations
Dr. Yang received his Ph.D. degree in Atomic and Molecular Physics at Shandong University in June 2010. Soon after, Dr. Yang joined in the Department of Mechanical Engineering and Materials Science at Duke University as a postdoctoral associate. His doctoral dissertation on the impurity doping effects on titanium dioxide has won the highest award (National Excellent Doctoral Dissertation Award 2012) for such a work in China. As one of the top Ph.D. students, Dr. Yang was invited to take part in the 60th Nobel Laureates Meeting in Lindau at Germany in 2010. His most recent publication in Nature Materials at Duke University, describing a novel high-throughput methodology for the search of topological insulators, opens a new research direction in computational materials science. Dr. Yang’s main research areas focus in the computer-based modeling and simulation of nanoscale materials and development of high-throughput computational techniques. He will open up these research areas for NanoEngineering Department at UCSD. His future research emphasis will be on the structure-property relationship studies on nanoscale materials with various applications from the production, storage and conversion of energy to the electronic information technology. Dr. Yang will teach undergraduate and graduate courses in computational materials science and offer graduate seminars in the state-of-the-art materials modeling and simulation techniques.
My research interests are in the areas of computational materials science, with a particular emphasis on materials modeling and simulation using first-principles (or ab-initio) calculations. A theme of my research is to study structural, electronic, optical and magnetic properties of materials, aiming to understand, predict, optimize materials properties and design novel functional materials.
Collaborations with both theorists and experimentalists are welcome. Please contact me directly if you are interested.
2. S. Curtarolo, W. Setyawan, G. L. W. Hart, M. Jahnatek, R. V. Chepulskii, R. H. Taylor, S. Wang, J. Xue, K. Yang, O. Levy, M. Mehl, H. T. Stokes, D. O. Demchenko, and D. Morgan, AFLOW: an automatic framework for high-throughput materials discovery, Comp. Mat. Sci. 58, 218-226 (2012).
3. K. Yang, R. Wu, L. Shen, Y. P. Feng, Y. Dai and B. Huang, Origin of d0 magnetism in in II-VI and III-V semiconductors by substitutional doping at anion site, Phys. Rev. B 81, 125211 (2010).
4. K. Yang, Y. Dai, B. Huang and M.-H. Whangbo, Density functional characterization of the visible-light absorption in substitutional C-anion and C-cation doped TiO2, J. Phys. Chem. C 113, 2624 (2009)
5. K. Yang, Y. Dai, B. Huang and M.-H. Whangbo, On the possibility of ferromagnetism in carbon-doped anatase TiO2, Appl. Phys. Lett. 93, 132507 (2008).