TY - JOUR
T1 - Effects of electron correlation and spin-orbit coupling on the electronic and magnetic properties of TbCu3Mn4O12
AU - Liu, X. J.
AU - Meng, J.
AU - Pan, E.
AU - Albrecht, J. D.
N1 - Funding Information:
This work was partially supported by the National Natural Science Foundation of China through Grants no. 20831004, 20671088, and 20601026 , and by AFOSR FA9550-06-1-0317. The authors would like to thank the reviewer for his/her constructive comments.
PY - 2010/2
Y1 - 2010/2
N2 - Electronic and magnetic properties of the three magnetic-sublattice double perovskite TbCu3Mn4O12 (TCMO) are investigated by performing first-principles density-functional theory calculations. Our electronic structure calculations show that TCMO is half-metallic and its half-metallicity can only be correctly described when the electron correlation on Tb3+ 4f8 electrons are considered. The energies of different magnetic configurations among the three magnetic sublattices are also calculated, revealing that the magnetic configuration with Mn and Cu spins in the antiparallel arrangement and with the Tb magnetic moments ferromagnetically/antiferromagnetically (FM/AFM) coupled to Cu/Mn spins (that is Tb↓Cu3↓Mn4↑O12) is the lowest energetic magnetic state, which is consistent with recent experimental results. The magnetic anisotropy is further calculated for the [1 1 1], [1 1 0], and [0 0 1] spin quantization directions. It is found that the [1 1 1]-direction is more stable than the [1 1 0]- and [0 0 1]-directions by 123 and 135 meV per formula unit, respectively, indicating a significant magnetic anisotropy. Our detailed projected partial density of states analysis finally shows that Cu and Mn are antiferromagnetically coupled by superexchange interaction and Tb is expected to interact FM with A-site Cu and AFM with B-site Mn sublattices by way of 4f-2p-3d.
AB - Electronic and magnetic properties of the three magnetic-sublattice double perovskite TbCu3Mn4O12 (TCMO) are investigated by performing first-principles density-functional theory calculations. Our electronic structure calculations show that TCMO is half-metallic and its half-metallicity can only be correctly described when the electron correlation on Tb3+ 4f8 electrons are considered. The energies of different magnetic configurations among the three magnetic sublattices are also calculated, revealing that the magnetic configuration with Mn and Cu spins in the antiparallel arrangement and with the Tb magnetic moments ferromagnetically/antiferromagnetically (FM/AFM) coupled to Cu/Mn spins (that is Tb↓Cu3↓Mn4↑O12) is the lowest energetic magnetic state, which is consistent with recent experimental results. The magnetic anisotropy is further calculated for the [1 1 1], [1 1 0], and [0 0 1] spin quantization directions. It is found that the [1 1 1]-direction is more stable than the [1 1 0]- and [0 0 1]-directions by 123 and 135 meV per formula unit, respectively, indicating a significant magnetic anisotropy. Our detailed projected partial density of states analysis finally shows that Cu and Mn are antiferromagnetically coupled by superexchange interaction and Tb is expected to interact FM with A-site Cu and AFM with B-site Mn sublattices by way of 4f-2p-3d.
KW - Electronic correlation and spin-orbit coupling effect
KW - Electronic correlation effect
KW - Spin-orbit coupling effect
KW - Three magnetic-sublattice perovskite
UR - http://www.scopus.com/inward/record.url?scp=70449127116&partnerID=8YFLogxK
U2 - 10.1016/j.jmmm.2009.09.073
DO - 10.1016/j.jmmm.2009.09.073
M3 - Article
AN - SCOPUS:70449127116
SN - 0304-8853
VL - 322
SP - 443
EP - 447
JO - Journal of Magnetism and Magnetic Materials
JF - Journal of Magnetism and Magnetic Materials
IS - 4
ER -