We present a combined experimental and theoretical study of the local structure of the GaAs1-yNy dilute nitride alloy. Experimental results obtained by x-ray absorption spectroscopy have been compared with first-principles density-functional supercell calculations and with the predictions of three different valence force field models. Both experiments and calculations find that inclusion of N induces static disorder in the Ga-As bond length distribution. An increase of the Ga-As bond length upon N incorporation in gallium arsenide has been observed; this is due to the competing effects of the decrease of the free lattice parameter and the tensile strain due to pseudomorphic growth. The different theoretical calculations reproduce more or less accurately this bond length expansion; we discuss the performance of the different valence force field models in predicting the measured bond lengths.
Comparison between experimental and theoretical determination of the local structure of the GaAs1-yNy dilute nitride alloy
FIORENTINI, VINCENZO;
2005-01-01
Abstract
We present a combined experimental and theoretical study of the local structure of the GaAs1-yNy dilute nitride alloy. Experimental results obtained by x-ray absorption spectroscopy have been compared with first-principles density-functional supercell calculations and with the predictions of three different valence force field models. Both experiments and calculations find that inclusion of N induces static disorder in the Ga-As bond length distribution. An increase of the Ga-As bond length upon N incorporation in gallium arsenide has been observed; this is due to the competing effects of the decrease of the free lattice parameter and the tensile strain due to pseudomorphic growth. The different theoretical calculations reproduce more or less accurately this bond length expansion; we discuss the performance of the different valence force field models in predicting the measured bond lengths.
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