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Brillouin zone unfolding method for effective phonon spectra
T.B. Boykin, , H. Ilatikhameneh, M. Povolotskyi, G. Klimeck
Published in American Physical Society
2014
Volume: 90
   
Issue: 20
Abstract
Thermal properties are of great interest in modern electronic devices and nanostructures. Calculating these properties is straightforward when the device is made from a pure material, but problems arise when alloys are used. Specifically, only approximate band structures can be computed for random alloys and most often the virtual crystal approximation (VCA) is used. Unfolding methods [Boykin, Kharche, Klimeck, and Korkusinski, J. Phys.: Condens. Matter 19, 036203 (2007)10.1088/0953-8984/19/3/036203] have proven very useful for tight-binding calculations of alloy electronic structure without the problems in the VCA, and the mathematical analogy between tight-binding and valence-force-field approaches to the phonon problem suggests they be employed here as well. However, there are some differences in the physics of the two problems requiring modifications to the electronic-structure approach. We therefore derive a phonon alloy band-structure (vibrational-mode) approach based on our tight-binding electronic-structure method, modifying the band-determination method to accommodate the different physical situation. Using the method, we study In(x)Ga(1-x)As alloys and find very good agreement with available experiments. © 2014 American Physical Society.
About the journal
JournalData powered by TypesetPhysical Review B - Condensed Matter and Materials Physics
PublisherData powered by TypesetAmerican Physical Society
ISSN10980121
Open AccessNo