TY - JOUR
T1 - Self-Consistent Hybrid Functional Calculations
T2 - Implications for Structural, Electronic, and Optical Properties of Oxide Semiconductors
AU - Fritsch, Daniel
AU - Morgan, Benjamin J.
AU - Walsh, Aron
N1 - Publisher Copyright:
© 2017, The Author(s).
PY - 2017/12/1
Y1 - 2017/12/1
N2 - The development of new exchange-correlation functionals within density functional theory means that increasingly accurate information is accessible at moderate computational cost. Recently, a newly developed self-consistent hybrid functional has been proposed (Skone et al., Phys. Rev. B 89:195112, 2014), which allows for a reliable and accurate calculation of material properties using a fully ab initio procedure. Here, we apply this new functional to wurtzite ZnO, rutile SnO2, and rocksalt MgO. We present calculated structural, electronic, and optical properties, which we compare to results obtained with the PBE and PBE0 functionals. For all semiconductors considered here, the self-consistent hybrid approach gives improved agreement with experimental structural data relative to the PBE0 hybrid functional for a moderate increase in computational cost, while avoiding the empiricism common to conventional hybrid functionals. The electronic properties are improved for ZnO and MgO, whereas for SnO2 the PBE0 hybrid functional gives the best agreement with experimental data.
AB - The development of new exchange-correlation functionals within density functional theory means that increasingly accurate information is accessible at moderate computational cost. Recently, a newly developed self-consistent hybrid functional has been proposed (Skone et al., Phys. Rev. B 89:195112, 2014), which allows for a reliable and accurate calculation of material properties using a fully ab initio procedure. Here, we apply this new functional to wurtzite ZnO, rutile SnO2, and rocksalt MgO. We present calculated structural, electronic, and optical properties, which we compare to results obtained with the PBE and PBE0 functionals. For all semiconductors considered here, the self-consistent hybrid approach gives improved agreement with experimental structural data relative to the PBE0 hybrid functional for a moderate increase in computational cost, while avoiding the empiricism common to conventional hybrid functionals. The electronic properties are improved for ZnO and MgO, whereas for SnO2 the PBE0 hybrid functional gives the best agreement with experimental data.
KW - Density functional theory
KW - Dielectric functions
KW - Hybrid functionals
KW - Semiconducting oxides
UR - http://www.scopus.com/inward/record.url?scp=85008883097&partnerID=8YFLogxK
U2 - 10.1186/s11671-016-1779-9
DO - 10.1186/s11671-016-1779-9
M3 - Article
AN - SCOPUS:85008883097
SN - 1931-7573
VL - 12
JO - Nanoscale Research Letters
JF - Nanoscale Research Letters
IS - 1
M1 - 19
ER -