This title appears in the Scientific Report :
2019
Please use the identifier:
http://hdl.handle.net/2128/22724 in citations.
Please use the identifier: http://dx.doi.org/10.1103/PhysRevB.100.115113 in citations.
First-principles calculation of the effective on-site Coulomb interaction parameters for Sr2 ABO6 (A = Cr, Mn, Fe, Co, Ni, and B = Mo, W) double perovskites
First-principles calculation of the effective on-site Coulomb interaction parameters for Sr2 ABO6 (A = Cr, Mn, Fe, Co, Ni, and B = Mo, W) double perovskites
Double perovskites (DPs) are a large family of compounds that exhibit a wide range of properties of both fundamental and potential technological interest. Due to the presence of 3d,4d, or 5d transition metal atoms with narrow t2g and eg bands in DPs, the correlation effects play an important role fo...
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Personal Name(s): | Neroni, A. |
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Şaşıoğlu, E. (Corresponding author) / Hadipour, H. / Friedrich, Christoph / Blügel, S. / Mertig, I. / Ležaić, M. | |
Contributing Institute: |
Quanten-Theorie der Materialien; IAS-1 JARA - HPC; JARA-HPC JARA-FIT; JARA-FIT Quanten-Theorie der Materialien; PGI-1 |
Published in: | Physical Review B Physical review / B, 100 100 (2019 2019) 11 11, S. 115113 115113 |
Imprint: |
Woodbury, NY
Inst.
2019
|
DOI: |
10.1103/PhysRevB.100.115113 |
Document Type: |
Journal Article |
Research Program: |
Controlling Configuration-Based Phenomena Controlling Spin-Based Phenomena |
Link: |
OpenAccess OpenAccess |
Publikationsportal JuSER |
Please use the identifier: http://dx.doi.org/10.1103/PhysRevB.100.115113 in citations.
Double perovskites (DPs) are a large family of compounds that exhibit a wide range of properties of both fundamental and potential technological interest. Due to the presence of 3d,4d, or 5d transition metal atoms with narrow t2g and eg bands in DPs, the correlation effects play an important role for the properties of these materials, leading to diverse physical phenomena, such as colossal magnetoresistance, ferroelectricity, magnetism, and superconductivity. By employing the constrained random-phase approximation within the full-potential linearized augmented-plane-wave method, we have calculated the effective on-site Coulomb interaction parameters between localized d electrons in Sr2ABO6(A=Cr,Mn,Fe,Co,Ni, and B=Mo,W) DPs. We find that the correlated subspace can be defined to contain only the eg states in Ni-based compounds, leading to a simple two-band low-energy model, whereas at least an eight-orbital (d+t2g) model is necessary for the other compounds. Except for Ni, the U values for A sites in Mo (W) based compounds are around 4 eV (4.5 eV), and they are almost independent of the 3d electron number, while the U for Mo (W) t2g electrons slightly decreases with increasing 3d electron number, from 3 to 2.5 eV. Moreover, our calculations reveal that the contribution of the 3d→3d channel to the total electronic screening is larger in DPs than the corresponding contribution in elementary transition metals |