Magnetism and the Stoner Exchange Parameter of fcc Palladium

Hong, Soon Cheol; Lee, Jae Il

doi:10.3938/jkps.52.1099

Cited by 10 publications

(7 citation statements)

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“…Assuming the Stoner exchange integral I for the onset of ferromagnetism [24] to be slightly less than the 1/N(E F ) value for pure Pd, i.e., I ∼ 1/2.62 ∼ 0.38, we can say that ferromagnetism appears in the system at x = 0.02 and gets stronger according to a power law with x, in agreement once again with the existing report of dependence of T c on x [4]. The assumed value ∼ 0.38 of I is not different from the value (0.39) reported by Hong and Lee [25]. This way, taking n × l × 1 supercells for the analyses is further justified.…”

Section: Resultssupporting

confidence: 90%

3$d$ - 4$d$ hybridization anomaly in Ni$_x$Pd$_{1-x}$ alloys at quantum critical point

Swain,

Srivastava,

Srivastava

2017

Preprint

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First-principles density functional theory computations of electronic structure and local magnetic properties of the non-fluctuating ground state of Ni x Pd 1−x alloy system around its quantum critical point x c = 0.026 have been performed. The density of states at the Fermi energy and certain other parameters characterizing the Ni 3d -Pd 4d hybridization apparently follow power-laws with x similar to that obeyed by the reported ferromagnetic to paramagnetic transition temperature. The width of Pd 4d density of states (DOS) and centroid of Ni 3d DOS show peak-like anomalies in the neighbourhood of x c , and so indicate a possible scenario of the existence of a definite relation between the orbital hybridization and the emergence of quantum fluctuations in the system.

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Section: Resultssupporting

confidence: 90%

3$d$ - 4$d$ hybridization anomaly in Ni$_x$Pd$_{1-x}$ alloys at quantum critical point

Swain,

Srivastava,

Srivastava

2017

Preprint

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“…To create magnetic order attempts have been made to lower the dimensionality of Pd systems, e.g by creating nanoparticles/wires [57][58][59] or thin films [60]. There also exists density functional theory studies that indicate that bulk palladium turns ferromagnetic as the volume is expanded [15,[61][62][63].…”

Section: B Ferromagnetic Instabilitymentioning

confidence: 99%

“…This is ∼ 4% larger than the experimental lattice constant, which is in accordance with previous studies, where the magnetic onset varies between a 1%-6% increase of the lattice constant. Hong and Lee [63] points out that this variance could be due to the sensitivity of D(E F ) on the k-point mesh, and shows that D(E F ) is difficult to fully converge even at dense mesh sizes. Note that the curve reaches a maximum (∼ 0.4 µ B ) and then decreases toward zero magnetic moment at large lattice constants.…”

Section: B Ferromagnetic Instabilitymentioning

confidence: 99%

Electronic structure of palladium in the presence of many-body effects

et al. 2016

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Including on-site electronic interactions described by the multi-orbital Hubbard model we study the correlation effects in the electronic structure of bulk palladium. We use a combined density functional and dynamical mean field theory, LDA+DMFT, based on the fluctuation exchange approximation. The agreement between the experimentally determined and the theoretical lattice constant and bulk modulus is improved when correlation effects are included. It is found that correlations modify the Fermi surface around the neck at the L-point while the Fermi surface tube structures show little correlation effects. At the same time we discuss the possibility of satellite formation in the high energy binding region. Spectral functions obtained within the LDA+DMFT and GW methods are compared to discuss non-local correlation effects. For relatively weak interaction strength of the local Coulomb and exchange parameters spectra from LDA+DMFT shows no major difference in comparison to GW .

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“…A self-consistent criteria of 1.0 × 10 −5 e/(a.u.) 3 was imposed for calculations, where convergence with respect to the numbers of basis functions and k points was also seriously checked [15,16]. For the calculation of E MCA , the torque method [7,17] was employed to reduce computational costs, whose validity and accuracy have been proved in conventional FM materials [18][19][20][21][22][23].…”

Section: Computational Detailsmentioning

confidence: 99%

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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Magnetism and the Stoner Exchange Parameter of fcc Palladium

Cited by 10 publications

References 0 publications

3$d$ - 4$d$ hybridization anomaly in Ni$_x$Pd$_{1-x}$ alloys at quantum critical point

3$d$ - 4$d$ hybridization anomaly in Ni$_x$Pd$_{1-x}$ alloys at quantum critical point

Electronic structure of palladium in the presence of many-body effects

Jahn-Teller driven perpendicular magnetocrystalline anisotropy in metastable ruthenium

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