2008
DOI: 10.1103/physrevb.77.035135
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Rare-earth–boron bonding and 4f state trends inRB4tetraborides

Abstract: The B-B bonding, boron-rare earth coupling, and the changes in 4f states across the lanthanide series in RB 4 ͑R = rare earth͒ compounds are studied using the correlated band theory LDA+ U method. A set of boron bonding bands that are well separated from the antibonding bands can be identified. Separately, the "dimer B" 2p z orbital is nonbonding ͑viz., graphite and MgB 2 ͒, but mixes strongly with the metal 4d or 5d states that form the conduction states. The bonding bands are not entirely filled even for the… Show more

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Cited by 46 publications
(40 citation statements)
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“…This result is expected from the 3D crystal structure: the smallest distance between the Tm ions along the c-axis is 3.987Å while the corresponding in plane distance is 3.64Å [6]. Further support comes from band structure calculations [27] and quantum oscillation measurements on the related compound YB 4 [28], which show that the Fermi surface is 3D.…”
mentioning
confidence: 54%
“…This result is expected from the 3D crystal structure: the smallest distance between the Tm ions along the c-axis is 3.987Å while the corresponding in plane distance is 3.64Å [6]. Further support comes from band structure calculations [27] and quantum oscillation measurements on the related compound YB 4 [28], which show that the Fermi surface is 3D.…”
mentioning
confidence: 54%
“…The set of parameters is similar for both fits, though there is a factor of 4-5 difference in carrier densities that optimize the longitudinal and transverse fits. We hypothesize that the lack of convergence is related to the Fermi surface's being composed of more than two bands [9]. However, higher order fitting is not a satisfactory proof of this, given the large number of parameters it introduces.…”
Section: B Hall Resistivity Of Erbmentioning
confidence: 95%
“…In the ab plane of the unit cell there are four R ions, located at (0.318a, 0.818a), (0.182a, 0.318a), (0.818a, 0.682a) and (0.682a, 0.182a), where a is the lattice parameter (the complete boron network is described elsewhere [9]). While the 4f electrons of the R ions are localized in a frustrated configuration, the 5d electrons from R and 2p from B act as itinerant carriers [9]. As with other SSL systems, the key parameters determining the frustration are the antiferromagnetic exchange J 1 and J 2 (J 1 ,J 2 > 0) on diagonal and square bonds on alternating tiles [10].…”
Section: Introductionmentioning
confidence: 99%
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“…64 It is therefore clear that some questions about the stability and electronic structure of CaB 4 still remain unanswered. In addition, to our knowledge there is no evidence of a pressure-induced phase transition from ThB 4 -type calcium tetraboride.…”
Section: 66mentioning
confidence: 99%