Areas of Interest
The research activities of Prof. Buongiorno Nardelli and his group are focused on the application of ab initio electronic structure techniques to the theoretical study of important aspects of the physics of material. Current research programs are carried out in a joint collaborative environment both at NCSU and at Oak Ridge National Laboratory. They focus on various aspects in the fields of computational materials and high performance simulations, such as: molecular electronics at the nanoscale and quantum transport in molecules and molecular materials; design of novel electronic devices; physics and chemistry at interfaces and surfaces; theoretical developments of ab initio quantum transport, DFT-based methods and multiscale computational techniques.
Recent Publications
"Ab initio studies of polarization and piezoelectricity in vinylidene fluoride and BN-based polymers,"
Phys. Rev. Lett..
S. Nakhmanson, M. Buongiorno Nardelli and J. Bernholc.
(2004).
"Ab-initio transport properties of nanostructures from maximally-localized Wannier functions,"
Phys. Rev. B
69.
A. Calzolari, N. Marzari, I. Souza and M. Buongiorno Nardelli.
(2004). p. 035108.
"The interface phase and the Shottky barrier for a crystalline dielectric on silicon ,"
Science
300.
R. McKee, F. Walker, M. Buongiorno Nardelli , W.A. Shelton and G.M. Stocks.
(2003). p. 1726.
"An O(N) real-space method for ab initio quantum transport calculations: application to carbon nanotube-metal contacts,"
Phys. Rev. B
64.
M. Buongiorno Nardelli , J.-L. Fattebert and J. Bernholc.
(2001). p. 245423.
"Tunable Resistance of a Carbon Nanotube-Graphite Interface,"
Science
290.
S. Paulson, A. Helser, M. Buongiorno Nardelli , R.M. Taylor II, M. Falvo, R. Superfine, S. Washburn.
(2000). p. 1742.
"Electronic transport in extended systems: application to carbon nanotubes,"
Phys. Rev. B.
60.
M. Buongiorno Nardelli.
(1999). p. 7828.
"Brittle and ductile behavior in carbon nanotubes,"
Phys. Rev. Lett.
81.
M. Buongiorno Nardelli, B.I. Yakobson and J. Bernholc.
(1998). p. 4656.
"Lip-lip interactions and the growth of multiwalled carbon nanotubes,"
Phys. Rev. Lett.
80.
M. Buongiorno Nardelli, C. Brabec, A. Maiti, C. Roland and J. Bernholc.
(1998). p. 313.
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