Electronic structure, optical and magnetic properties of fcc palladium

Chen, H; Brener, N. E.; Callaway, Joseph

doi:10.1103/physrevb.40.1443

Cited by 146 publications

(75 citation statements)

References 35 publications

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“…Other studies predicted that magnetism can occur in Rh and Pd with volume changes [9,10]. However, theoretically proposed magnetism associated with volume changes in 4d metals has not been fully confirmed experimentally.…”

Section: Introductionmentioning

confidence: 95%

Jahn-Teller driven perpendicular magnetocrystalline anisotropy in metastable ruthenium

et al. 2015

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A metastable phase of body-centered-tetragonal ruthenium (bct Ru) is identified to exhibit a large perpendicular magnetocrystalline anisotropy (PMCA), whose energy E MCA is as large as 150 μeV/atom, which is two orders of magnitude greater than those of 3d magnetic metals. Further investigation over the range of tetragonal distortion suggests that the appearance of magnetism in the bct Ru is governed by the Jahn-Teller spit e g orbitals. Moreover, from band analysis, MCA is mainly determined by an interplay between two e g states, d x 2 −y 2 and d z 2 states, as a result of level reversal associated with tetragonal distortion.

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Section: Introductionmentioning

confidence: 95%

Jahn-Teller driven perpendicular magnetocrystalline anisotropy in metastable ruthenium

et al. 2015

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“…16,17 The 4d and 5d TMs (Ru, Rh, and Pd [10][11][12][13] and Os, Ir, and Pt 14,15 ) isovalent to Fe, Co, and Ni exhibit ferromagnetic (FM) ground states at certain thicknesses. Numerous ab initio studies have shown that 4d and 5d atoms can possess induced magnetism in particular conditions, [16][17][18][19][20][21][22] which can be classified into two categories: (i) spontaneous magnetism from a structural change such as reduced dimension, 18,19 volume expansion, 20,21 or crystal structures that differ from naturally existing ones; 22 or (ii) induced magnetism from strong hybridization with magnetic metals. 16,17 The 4d and 5d magnetism can lead to a larger MCA than conventional 3d magnetism because of stronger SOC.…”

Section: Introductionmentioning

confidence: 99%

Extremely large perpendicular magnetic anisotropy of an Fe(001) surface capped by5dtransition metal monolayers: A density functional study

et al. 2013

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Significant enhancement of the magnetocrystalline anisotropy (MCA) of an Fe(001) surface capped by 4d and 5d transition metal monolayers is presented in this study using first principles density functional calculations. In particular, an extremely large perpendicular MCA of +10 meV/Ir was found in Ir-capped Fe(001), which originates not from the Fe but from the large spin-orbit coupling of the Ir atoms. From the spin-channel decomposition of the MCA matrix and electronic structure analyses, we find that strong 3d-5d band hybridization in the minority spin state is responsible for the sign changes of the MCA from parallel to perpendicular.

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“…The Stoner exchange parameter I in ͑1͒ depends only on atomic number, and the onset of magnetism in the late transition metals may therefore be induced by a small enhancement of the state density. Such an enhancement may be accomplished by a uniform lattice expansion, and in fact, local spin-density calculations [3][4][5] predict that at approximately 5% expansion Pd will be magnetic with a moment which reaches a maximum value of approximately 0.3 B before decreasing towards the Hund's rule free-atom limit of 0 B corresponding to the atomic 4d 10 configuration. The state density may also be enhanced by the reduction in coordination number that follows the formation of thin films on, for instance, a noble metal substrate.…”

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confidence: 99%