Mal Soon Lee
Postdoctoral research associate
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Department
of Physics and Astronomy
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Research
Interests
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.
Publications
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).