TY - JOUR
T1 - Spin density and magnetism of rare-earth nickel borocarbides:C
AU - Zeng, Z.
AU - Ellis, Donald E
AU - Guenzburger, Diana
AU - Baggio-Saitovitch, E.
PY - 1996
Y1 - 1996
N2 - The rare-earth spin moments in quarternary borocarbides R(Formula presented)(Formula presented)C, R=Pr, Nd, Sm, Gd, Ho, Tm are determined by self-consistent density functional theory, using the embedded cluster formalism. Spin-polarized electronic structure calculations considering antiferromagnetic coupling between R-C layers are performed. Spin polarization of the lattice is examined in detail and related to observed ferromagnetic ordering in R-C layers and antiferromagnetic ordering between layers. The observed superconductivity of Y, Lu, Tm, Er, and Ho compounds and regions of coexistence with antiferromagnetism in Tm and Ho is discussed in terms of the magnitude of R moments, differences in R 4f-5d hybridization, and resulting lattice polarization.
AB - The rare-earth spin moments in quarternary borocarbides R(Formula presented)(Formula presented)C, R=Pr, Nd, Sm, Gd, Ho, Tm are determined by self-consistent density functional theory, using the embedded cluster formalism. Spin-polarized electronic structure calculations considering antiferromagnetic coupling between R-C layers are performed. Spin polarization of the lattice is examined in detail and related to observed ferromagnetic ordering in R-C layers and antiferromagnetic ordering between layers. The observed superconductivity of Y, Lu, Tm, Er, and Ho compounds and regions of coexistence with antiferromagnetism in Tm and Ho is discussed in terms of the magnitude of R moments, differences in R 4f-5d hybridization, and resulting lattice polarization.
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U2 - 10.1103/PhysRevB.54.13020
DO - 10.1103/PhysRevB.54.13020
M3 - Article
AN - SCOPUS:0000430351
VL - 54
SP - 13020
EP - 13029
JO - Physical Review B - Condensed Matter and Materials Physics
JF - Physical Review B - Condensed Matter and Materials Physics
SN - 1098-0121
IS - 18
ER -