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American Physical Society, Physical review B, 11(88), 2013

DOI: 10.1103/physrevb.88.115315

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Unit cell structure of the wurtzite phase of GaP nanowires : X-ray diffraction studies and density functional theory calculations

This paper is made freely available by the publisher.
This paper is made freely available by the publisher.

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Data provided by SHERPA/RoMEO

Abstract

We present structural characterization of the wurtzite crystal structure of GaP nanowires, which were recently shown to have a direct electronic band gap. The structural parameters of the wurtzite phase do consist of two lattice parameters and one internal degree of freedom, determining the Ga-P bond length along the c direction. Using density functional theory calculations, we study the influence of the internal degree of freedom on the band structure. By synchrotron x-ray diffraction studies near the Ga-K edge we determine the lattice parameters a = 3.841 A and c = 6.335 A as well as the internal degree of freedom u = 0.37385 with high accuracy. We find that different Ga-P bond lengths are not equal, in contrast to the case in the zinc blende bulk phase. As a result, a spontaneous polarization is predicted for wurtzite GaP.