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Ab initio study of phonons in wurtzite AlxGa1-xN alloys

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2 Author(s)
Bungaro, Claudia ; INFM—Istituto Nazionale di Fisica della Materia and SISSA—Scuola Internazionale Superiore di Studi Avanzati, Via Beirut 2-4, 34014 Trieste, Italy ; de Gironcoli, Stefano

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We present a theoretical study of the zone-center optical phonons in wurtzite AlxGa1-xN alloys over the whole compositional range from pure GaN to pure AlN. The phonon modes are broadened upon alloying and their frequencies display a blue shift with increasing Al concentration. The E2 and E1(TO) modes display a two-mode like behavior and do not preserve a well-defined symmetry in the alloy but rather are mixed and have a large broadening. The LO modes, instead, display a one-mode behavior and have a well-defined symmetry, small broadening, and a pronounced dependence of the frequency upon alloy composition. Therefore, we propose them as the best candidates for the compositional characterization of these materials. © 2000 American Institute of Physics.

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Applied Physics Letters  (Volume:76 ,  Issue: 15 )