TY - JOUR
T1 - Ab initio research on a new type of half-metallic double perovskites, A2CrMO6 (A = IVA group elements; M = Mo, Re and W)
AU - Liu, Yun Ping
AU - Fuh, Huei Ru
AU - Wang, Yin Kuo
N1 - Funding Information:
The calculations were carried out at the National Center for High-Performance Computing (NCHC) of Taiwan. The authors gratefully acknowledge the resource support from the Computational Materials Research Focus Group (CMRFG) and Jia-Hong Ke (Department of Materials and Engineering, National Taiwan University) for helpful discussions; the financial support from Chun-yen Chang and the Center for General Education of National Normal University and the computer time and facilities provided by the National Center for High-Performance Computing.
Publisher Copyright:
© 2014 by the authors.
PY - 2014
Y1 - 2014
N2 - The research based on density functional theory was carried out using generalized gradient approximation (GGA) for full-structural optimization and the addition of the correlation effect (GGA + U (Coulomb parameter)) in a double perovskite structure, A2BB'O6. According to the similar valance electrons between IIA(s2) and IVA(p2), IVA group elements instead of alkaline-earth elements settled on the A-site ion position with fixed BB' combinations as CrM (M = Mo, Re and W). The ferrimagnetic half-metallic (HM-FiM) properties can be attributed to the p-d hybridization between the Crd-Mp and the double exchange. All the compounds can be half-metallic (HM) materials, except Si2CrMoO6, Ge2CrMo and Ge2CrReO6, because the strong-correlation correction should be considered. For M = W, only A = Sn and Pb are possible candidates as HM materials. Nevertheless, an examination of the structural stability is needed, because Si, Ge, Sn and Pb are quite different from Sr. All compounds are stable, except for the Si-based double perovskite structure.
AB - The research based on density functional theory was carried out using generalized gradient approximation (GGA) for full-structural optimization and the addition of the correlation effect (GGA + U (Coulomb parameter)) in a double perovskite structure, A2BB'O6. According to the similar valance electrons between IIA(s2) and IVA(p2), IVA group elements instead of alkaline-earth elements settled on the A-site ion position with fixed BB' combinations as CrM (M = Mo, Re and W). The ferrimagnetic half-metallic (HM-FiM) properties can be attributed to the p-d hybridization between the Crd-Mp and the double exchange. All the compounds can be half-metallic (HM) materials, except Si2CrMoO6, Ge2CrMo and Ge2CrReO6, because the strong-correlation correction should be considered. For M = W, only A = Sn and Pb are possible candidates as HM materials. Nevertheless, an examination of the structural stability is needed, because Si, Ge, Sn and Pb are quite different from Sr. All compounds are stable, except for the Si-based double perovskite structure.
KW - Ab-initio research
KW - Double perovskites
KW - Half-metallic
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U2 - 10.3390/computation2010012
DO - 10.3390/computation2010012
M3 - Article
AN - SCOPUS:84994610297
VL - 2
SP - 12
EP - 22
JO - Computation
JF - Computation
SN - 2079-3197
IS - 1
ER -