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The change in crystal-field splitting () from its unstrained value () for wurzite MgO, ZnO, and CdO under (a) biaxial strain in the c plane and (b) uniaxial strain along the c axis.
Equilibrium lattice parameters (a, c, and u) obtained with HSE06 and bandgaps () and crystal-field splitting obtained with both HSE06 and the @OEPx(cLDA) method at HSE06 equilibrium lattice parameters. For ZnO, experimental lattice parameters at T = 300 K, bandgap at T = 300 K and crystal-field splitting values are included for comparison (from Refs. 26 and 27).
Deformation potentials (in eV) of wurtzite MgO, ZnO, and CdO obtained by HSE06 calculations. Experimental data for ZnO are also shown.
Luttinger parameters ( is in eV Å, all others are dimensionless) and transition matrix elements (in eV) of wurtzite MgO, ZnO, and CdO obtained with both HSE06 and the @OEPx(cLDA) approaches. The effective masses are derived from the Luttinger parameters using the “near-” approximation9 and the spin-orbit splittings reported by Schleife et al. 15
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