Non-equilibrium dynamics for impurities in semiconductors

作者：Estreicher S K^*; Backlund D; Gibbons T M

来源：Physica B: Condensed Matter , 2009, 404(22): 4337-4340.

DOI：10.1016/j.physb.2009.09.024

• Theory
• Optical and thermal properties of impurities
• Non-equilibrium molecular dynamics

This paper summarizes the 'first-principles' calculations of the vibrational properties of impurities, which are critical to the optical identification of defects. The issue of temperature control for non-equilibrium molecular dynamics (NEMD) is discussed. Applications of NEMD include the calculations of the temperature-dependence of vibrational lifetimes and of the thermal conductivity of semiconductors as a function of their impurity content. Published by Elsevier B.V.

• 出版日期2009-12-1