TY - JOUR
T1 - Electronic structure and surface properties of PrMnO3 (001)
T2 - A density functional theory study
AU - Zhou, Yongjun
AU - Lü, Zhe
AU - Wei, Bo
AU - Wang, Zhihong
AU - Zhu, Xingbao
N1 - Publisher Copyright:
© 2014 Elsevier B.V. All rights reserved.
PY - 2015/1
Y1 - 2015/1
N2 - In this paper, the surface properties of the (001) surface in PrMnO3 are investigated using the projector augmented plane wave (PAW) methods within the spin-polarization generalized gradient approximation (GGA+U), where U is on-site Coulomb interaction correction. The result of the total density of states shows a half-metallic ground state for PrMnO3 in GGA+U treatment. The optimized structure parameters of both cubic and orthorhombic bulk phases are obtained. The electronic properties of the cubic PrMnO3 (001) surface with PrO- and MnO2-terminations are discussed. Based on the results of the calculated surface energies, we predict the surface energies of three low-index surfaces follows the sequence of (001)<(111)<(110). The rumpling for the PrO-terminated surface is much larger than that of the MnO2-terminated surface. Both the PrO- and MnO2-terminated surfaces display a reduction of d12 interlayer distance and an expansion of d23. Bader effective charge of the ion is much smaller than its formal charge which is due to the partial Mn-O bond covalency. The oxygen-vacancy formation energy in bulk PrMnO3 is found to be smaller than other perovskites, e.g. LaMnO3 and SrTiO3. We find that the formation energy of oxygen-vacancy on MnO2-terminated surface is lower than the formation energy of oxygen-vacancy on PrO-terminated surface and Sr-doped PrMnO3 makes oxygen-vacancy formation more easily compared pure PrMnO3.
AB - In this paper, the surface properties of the (001) surface in PrMnO3 are investigated using the projector augmented plane wave (PAW) methods within the spin-polarization generalized gradient approximation (GGA+U), where U is on-site Coulomb interaction correction. The result of the total density of states shows a half-metallic ground state for PrMnO3 in GGA+U treatment. The optimized structure parameters of both cubic and orthorhombic bulk phases are obtained. The electronic properties of the cubic PrMnO3 (001) surface with PrO- and MnO2-terminations are discussed. Based on the results of the calculated surface energies, we predict the surface energies of three low-index surfaces follows the sequence of (001)<(111)<(110). The rumpling for the PrO-terminated surface is much larger than that of the MnO2-terminated surface. Both the PrO- and MnO2-terminated surfaces display a reduction of d12 interlayer distance and an expansion of d23. Bader effective charge of the ion is much smaller than its formal charge which is due to the partial Mn-O bond covalency. The oxygen-vacancy formation energy in bulk PrMnO3 is found to be smaller than other perovskites, e.g. LaMnO3 and SrTiO3. We find that the formation energy of oxygen-vacancy on MnO2-terminated surface is lower than the formation energy of oxygen-vacancy on PrO-terminated surface and Sr-doped PrMnO3 makes oxygen-vacancy formation more easily compared pure PrMnO3.
KW - A. PrMnO
KW - D. Electronic structure
KW - D. Surface properties
KW - E.Density functional theory
UR - https://www.scopus.com/pages/publications/84908353771
U2 - 10.1016/j.ssc.2014.10.005
DO - 10.1016/j.ssc.2014.10.005
M3 - Article
AN - SCOPUS:84908353771
SN - 0038-1098
VL - 201
SP - 31
EP - 35
JO - Solid State Communications
JF - Solid State Communications
ER -