Browsing Cornell NanoScale Facility Papers, Research and Monographs by Subject "ab initio"
Now showing items 1-2 of 2
(American Physical Society, 2009-09-16)We present a first-principles theoretical approach to calculate the lattice thermal conductivity of diamond based on an exact solution of the Boltzmann transport equation. Density-functional perturbation theory is employed ...
(American Physical Society, 2012-05-17)Using ab initio calculations we have investigated the thermal conductivity (k) of diamond nanowires, unveiling unusual features unique to this system. In sharp contrast with Si, k(T) of diamond nanowires as thick as 400 ...