Pieremanuele Canepa, Piero Ugliengo, Maria Alfredsson
Lead monoxide is widely exploited in a large variety of technological applications. Previous literature has successfully interpreted the electronic structure of the two most common lead monoxide phases alpha and beta-PbO, however very little is known about their elastic and vibrational properties. We present a detailed first principles investigation aiming to fill this gap. In this study we also propose an effective re-parametrization of the Grimme's method for the description of layered materials such as PbO. Our predicted data results in satisfactory agreement with experiment.
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http://arxiv.org/abs/1204.2842
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