3 years ago

Landau Theory Analysis of Lattice Disorder in the Wurtzite-based Heterovalent Ternary Semiconductors.

Paul C. Quayle

The heterovalent ternary semiconductors that are based on the wurtzite lattice are discussed within the framework of Landau theory. It is shown that this system of II-IV-V2 semiconductors falls into the set of materials that exhibits lattice disorder via antiphase domain formations, characterized by a klassengleiche (k-type) group-subgroup relation between competing phases. The site exchange defect, which consists of two adjacent antisite defects, is identified as the nucleation mechanism of the antiphase domain formations. Inspection of the atomic arrangements that result from site exchange defect formations reveals that the subgroup phase with space group Pna21 forms antiphase domains within the group phase with space group Pmc21. The phase with space group Pmn21 is an intermediate phase. It follows that the system undergoes first order, reconstructive phase transitions between the lower symmetry, low temperature Pna21 phase and the higher symmetry, high temperature Pmc21 phase, with a transient mixed phase regime that occurs around the Curie temperature. The order parameter (n) of the phase transition is assigned to the c-plane net polarization vector, and it is shown that the symmetry of the order parameter corresponds to the irreducible representation of the high symmetry point S in the Pmc21 Brillouin zone at k=(0.5,0.5,0). The Landau potential that describes the system is constructed using the International Tables for Crystallography, the Bilbao Crystallographic Server and the resources at stokes.byu.edu. ZnGeN2 and ZnSnN2 are discussed in light of this model. This work illustrates the value of using mathematical crystallography in concert with computational physics.

Publisher URL: http://arxiv.org/abs/1901.02584

DOI: arXiv:1901.02584v1

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