Postdoctoral research associate
of Physics and Astronomy
I am a postdoctoral research associate at Michigan State University, working with Prof. S. D. Mahanti in the Theoretical Condensed Matter group. My research interest is centered on studying and understanding the structural, electronic, and transport properties of materials, by means of first-principles computational methods within density functional theory (DFT). During my Ph.D., I mainly worked on the thermodynamic properties of small clusters, with which I found a size-sensitive melting behavior of clusters and the effect of electronic structure on melting. The main topic I worked on at the International Centre for Theoretical Physics (ICTP) was high pressure physics, where I studied a phase transition of CO2 at high pressure. I have also studied the effect of pressure and temperature on water-methane mixed liquids. At present, I have been working on the thermoelectric materials, specially half-Heusler systems. We calculate their electronic structure by employing density-functional theory and try to understand how transport properties are affected by band structure of them.
Mal-Soon Lee and Sandro Scandolo, Water-methane mixtures at extreme conditions, in preparation.
Mal-Soon Lee, Javier A. Montoya, and Sandro Scandolo, Thermodynamic stability of layered structures in compressed CO2, Phys. Rev. B 79, 144102 (2009).
Jian Sun, Dennis D. Klug, Roman MartoHák, Javier A. Montoya, Mal-Soon Lee, S. Scandolo, and Erio Tosatti, High-pressure polymeric phases of carbon dioxide, Proc. Natl. Acad. Sci. U.S.A. 106, 6077 (2009).
Mal-Soon Lee, F. Baletto, D. G. Kanhere, and S. Scandolo, Far-infrared absorption of small water clusters by first-principles molecular dynamics, J. Chem. Phys. 128, 214506 (2008).
Seyed Mohammad Ghazi, Mal-Soon Lee, and D. G. Kanhere, The effects of electronic structure and charged state on thermodynamic properties: An ab initio<\A> molecular dynamics investigations on neutral and charged clusters of Na39, Na40, and Na41, J. Chem. Phys. 128, 104701 (2008).
Mal-Soon Lee et al., SixC1-xO2 alloys: a possible route to stabilize carbon--based silica--like solids?, Solid St. Comm. 144, 273 (2007).
U. F. T. Ndongmouo, Mal-Soon Lee, R. Rousseau, F. Baletto, and S. Scandolo, Finite-Temperature Effects on the Stability and Infrared Spectra of HCl(H2O)6 Clusters, J. Phys. Chem. A 111, 12810 (2007).
Shahab Zorriasatein, Mal-Soon Lee, and D. G. Kanhere, Electronic structures, equilibrium geometries, and finite-temperature properties of Nan (n=39-55) from first principles, Phys. Rev. B 76, 165414 (2007).
Mal-Soon Lee and D. G. Kanhere, Effects of geometric and electronic structure on the finite temperature behavior of Na58, Na57, and Na55 clusters, Phys. Rev. B 75, 125427 (2007).
Mal-Soon Lee, S. Gowtham, Haiying He, Kah--Chun Lau, Lin Pan, and D. G. Kanhere, Geometry, electronic properties, and thermodynamics of pure and Al--doped Li clusters, Phys. Rev. B 74, 245412 (2006).
Mal-Soon Lee, S. Chacko, and D. G. Kanhere, First principle investigation of finite temperature behavior in small sodium clusters, J. Chem. Phys. 123, 164310 (2005).
Mal-Soon Lee, Kavita Joshi, and D. G. Kanhere, Ab initio density--functional study of the equilibrium geometries and the electronic properties of Li10-n Snn (n=0-10) clusters, Phys. Rev. A 72, 015201 (2005).