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Dielectric properties and Raman spectra of ZnO from a first principles finite-differences/finite-fields approach

2013; Nature Portfolio; Volume: 3; Issue: 1 Linguagem: Inglês

10.1038/srep02999

2045-2322

Arrigo Calzolari, Marco Buongiorno Nardelli,

Gas Sensing Nanomaterials and Sensors

Using first principles calculations based on density functional theory and a coupled finite-fields/finite-differences approach, we study the dielectric properties, phonon dispersions and Raman spectra of ZnO, a material whose internal polarization fields require special treatment to correctly reproduce the ground state electronic structure and the coupling with external fields. Our results are in excellent agreement with existing experimental measurements and provide an essential reference for the characterization of crystallinity, composition, piezo- and thermo-electricity of the plethora of ZnO-derived nanostructured materials used in optoelectronics and sensor devices.