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Journal Article

Strain effects and band parameters in MgO, ZnO, and CdO

MPS-Authors
/persons/resource/persons22010

Rinke,  Patrick
Materials Department, University of California, Santa Barbara;
Theory, Fritz Haber Institute, Max Planck Society;

/persons/resource/persons22064

Scheffler,  Matthias
Materials Department, University of California, Santa Barbara;
Theory, Fritz Haber Institute, Max Planck Society;

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Fulltext (public)

OxideDP_09_27_2012.pdf
(Any fulltext), 288KB

1.4759107.pdf
(Publisher version), 436KB

Supplementary Material (public)

Supplemental.reply_092712.pdf
(Supplementary material), 208KB

Citation

Yan, Q., Rinke, P., Winkelnkemper, M., Qteish, A., Bimberg, D., Scheffler, M., et al. (2012). Strain effects and band parameters in MgO, ZnO, and CdO. Applied Physics Letters, 101(15): 152105. doi:10.1063/1.4759107.


Cite as: https://hdl.handle.net/11858/00-001M-0000-000E-AF80-0
Abstract
We have derived consistent sets of band parameters (bandgaps, crystal-field splittings, effective
masses, Luttinger, and EP parameters) and strain deformation potentials for MgO, ZnO, and CdO in
the wurtzite phase. To overcome the limitations of density-functional theory in the local-density and
generalized gradient approximations, we employ a hybrid functional as well as exact-exchange-based
quasiparticle energy calculations in the G0W0 approach. We demonstrate that the band and
strain parameters derived in this fashion are in very good agreement with the available experimental
data and provide predictions for all parameters that have not been determined experimentally so far.
VC 2012 American Institute of Physics.