TY - JOUR
T1 - New type of ferromagnetic insulator
T2 - Double perovskite La 2NiMO6 (M=Mn, Tc, Re, Ti, Zr, and Hf).
AU - Fuh, H. R.
AU - Liu, Y. P.
AU - Xiao, Z. R.
AU - Wang, Y. K.
PY - 2014/5
Y1 - 2014/5
N2 - Electronic structures of transition metal pnictides double perovskite La2NiMO6 (M=Mn, Tc, Re, Ti, Zr, and Hf) were shown as ferromagnetic (FM) insulators based on density functional calculation results. The FM state observed in La2NiMO6 (M=Mn, Tc, and Re) was most likely a mixture of high spin (HS) and low spin (LS) states; the electrons were transferred from the filled LS Ni eg states to the half-filled HS Mn (Tc). On the other hand, the FM state in La2NiMO6 (M=Ti, Zr, and Hf) was caused by the electron transfer from the half-filled LS Ti (Zr and Hf) eg orbital of HS Ni to the empty eg orbital of LS Ti (Zr and Hf). The FM insulating state of La2NiMO6 (M=Mn. Tc, Ti, Zr, and Hf) remained the same, whereas it changed from metal to insulator for La2NiReO6 based on the generalized gradient approximation+U calculation.
AB - Electronic structures of transition metal pnictides double perovskite La2NiMO6 (M=Mn, Tc, Re, Ti, Zr, and Hf) were shown as ferromagnetic (FM) insulators based on density functional calculation results. The FM state observed in La2NiMO6 (M=Mn, Tc, and Re) was most likely a mixture of high spin (HS) and low spin (LS) states; the electrons were transferred from the filled LS Ni eg states to the half-filled HS Mn (Tc). On the other hand, the FM state in La2NiMO6 (M=Ti, Zr, and Hf) was caused by the electron transfer from the half-filled LS Ti (Zr and Hf) eg orbital of HS Ni to the empty eg orbital of LS Ti (Zr and Hf). The FM insulating state of La2NiMO6 (M=Mn. Tc, Ti, Zr, and Hf) remained the same, whereas it changed from metal to insulator for La2NiReO6 based on the generalized gradient approximation+U calculation.
KW - Double perovskite
KW - Ferromagnetic insulator
KW - First principles
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U2 - 10.1016/j.jmmm.2013.12.049
DO - 10.1016/j.jmmm.2013.12.049
M3 - Article
AN - SCOPUS:84893176579
SN - 0304-8853
VL - 357
SP - 7
EP - 12
JO - Journal of Magnetism and Magnetic Materials
JF - Journal of Magnetism and Magnetic Materials
ER -