M. Buongiorno Nardelli

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■ Abstract We review the recent progress in our understanding of the mechanical and electrical properties of carbon nanotubes, emphasizing the theoretical aspects. Nanotubes are the strongest materials known, but the ultimate limits of their strength have yet to be reached experimentally. Modeling of nanotube-reinforced composites indicates that the(More)
The barrier height for electron exchange at a dielectric-semiconductor interface has long been interpreted in terms of Schottky's theory with modifications from gap states induced in the semiconductor by the bulk termination. Rather, we show with the structure specifics of heteroepitaxy that the electrostatic boundary conditions can be set in a distinct(More)
The transfer of electrons from one material to another is usually described in terms of energy conservation, with no attention being paid to momentum conservation. Here we present results on the junction resistance between a carbon nanotube and a graphite substrate and show that details of momentum conservation also can change the contact resistance. By(More)
Recent advances in theoretical methods combined with the advent of massively-parallel supercomputers allow one to reliably simulate the properties of complex materials and device structures from first principles. We describe applications in two general areas: (i) novel polymer composites for ultrahigh density capacitors, necessary for pulsed power(More)
Recent advances in theoretical methods and high-performance computing allow for reliable first-principles investigations of complex materials. This article focuses on calculating and predicting the properties of piezoelectrics and "designing" new materials with enhanced piezoelectric responses. This paper considers two systems: boron-nitride nanotubes(More)
Recent advances in theoretical methods combined with the advent of massively parallel supercomputers allow one to reliably simulate the properties of complex materials and device structures from first principles. We describe applications in two general areas: i) novel polymer composites for ultra-high-density capacitors, necessary for pulsed-power(More)
Recent advances in theoretical methods combined with the advent of massively-parallel supercomputers allow one to reliably simulate the properties of complex materials and device structures from first principles. We describe applications in two general areas: (i) novel ferroelectric oxide-polymer composites for ultrahigh power density capacitors, necessary(More)
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