title: Hybrid density functional theory studies of AlN and GaN under uniaxial strain.
abstract: The structural stability, spontaneous polarization, piezoelectric response, and electronic structure of AlN and GaN under uniaxial strain along the [0001] direction are systematically investigated using HSE06 range-separated hybrid functionals. Our results exhibit interesting behavior. (i) AlN and GaN share the same structural transition from wurtzite to a graphite-like phase at very large compressive strains, similarly to other wurtzite semiconductors. Our calculations further reveal that this well-known phase transition is driven by the transverse-acoustic soft phonon mode associated with elastic instabilities. (ii) The applied tensile strain can either drastically suppress or strongly enhance the polarization and piezoelectricity, based on the value of the strain. Furthermore, large enhancements of polarization and piezoelectricity close to the phase-transition regions at large compressive strains are predicted, similar to those previously predicted in ferroelectric fields. Our calculations indicate that such colossal enhancements are strongly correlated to phase transitions when large atomic displacements are generated by external strains. (iii) Under the same strain, AlN and GaN have significantly different electronic properties: both wurtzite and graphite-like AlN always display direct band structures, while the the bandgap of wurtzite GaN is always direct and that of graphite-like GaN always indirect. Furthermore, the bandgap of graphite-like AlN is greatly enhanced by large compressive strain, but that of wurtzite GaN is not sensitive to compressive strain. Our results are drastically different from those for equibiaxial strain (Duan et al 2012 Appl. Phys. Lett. 100 022104).
authors.affiliation: Department of Physics, China University of Mining and Technology, Xuzhou 221116, People's Republic of China.
authors.forename: Lixia
authors.initials: L
authors.lastname: Qin
authors.forename: Yifeng
authors.initials: Y
authors.lastname: Duan
authors.forename: Hongliang
authors.initials: H
authors.lastname: Shi
authors.forename: Liwei
authors.initials: L
authors.lastname: Shi
authors.forename: Gang
authors.initials: G
authors.lastname: Tang
mesh_terms: D017607:Aluminum Compounds / Q000737:chemistry*; D003198:Computer Simulation; D005708:Gallium / Q000737:chemistry*; D006108:Graphite / Q000737:chemistry; D008422:Materials Testing; D015233:Models, Statistical; D008968:Molecular Conformation; D010825:Physics / Q000379:methods; D012666:Semiconductors; D012984:Software; D013314:Stress, Mechanical; D013718:Tensile Strength
chemical_list: D017607:Aluminum Compounds; C473348:gallium nitride; D006108:Graphite; C052045:aluminum nitride; D005708:Gallium