Uniform susceptibilities of metallic elements

Janak, J. F.

doi:10.1103/physrevb.16.255

Cited by 808 publications

(418 citation statements)

References 35 publications

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“…This places the compound at a Stoner instability. [22,23] This is the reason for the marginal ferromagnetic instability, mentioned above. The calculated bare specific heat coefficient from the density of states is γ bare =4.8 mJ/mol K 2 on a per formula unit basis.…”

Section: Resultsmentioning

confidence: 99%

ThFeAsN in relation to other iron-based superconductors

Singh

2016

Journal of Alloys and Compounds

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The electronic structure, magnetic and structural properties of the superconductor ThFeAsN are discussed in relation to the Fe-pnictide and Fe-chalcogenide superconductors based on results of first principles calculations. The electronic structure is that of a high density of states semimetal. It shows approximately nested hole and electron Fermi surfaces of Fe d character involving the xz, yz and xy orbitals. There is a strong tendency towards magnetism at the GGA level, and this magnetism is important for describing the Fe-As bonding, but greatly overestimates the magnetic ordering. The lowest energy magnetic state at the GGA level is the stripe order, and this particular order couples strongly to electrons near E F . ThFeAsN is therefore strongly similar to the Fe-pnictide family of superconductors, although it is a particularly anisotropic member.

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Section: Resultsmentioning

confidence: 99%

ThFeAsN in relation to other iron-based superconductors

Singh

2016

Journal of Alloys and Compounds

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“…It is the basis of the Stoner theory, which assumes rigid shifts of the d bands on forming ferromagnetic moments. [36,37,39,40] It is a feature of both local moment and itinerant transition metal magnets, and is seen for example in the itinerant antiferromagnet Cr. [41] Importantly, comparing the A-type and S3 densities of states, it is clear that they similarly differ over the range of the d bands.…”

Section: Resultsmentioning

confidence: 99%

“…It will be interesting to compare this with experiment to determine the specific heat renormalization, which is γ/γ bare ∼10 in the germanide superconductor, YFe 2 Ge 2 . [20] Since N (E F ) comes from d bands, the Stoner criterion for itinerant magnetism [36,37] is clearly exceeded, and so the nonspin-polarized state is unstable against magnetism at the DFT level.…”

Section: Resultsmentioning

confidence: 99%

Evidence for proximity ofYFe2Si2to a magnetic quantum critical point

Singh

2016

Phys. Rev. B

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Calculations of the electronic and magnetic properties of the non-magnetic metallic compound YFe2Si2 are reported. These show that at the density functional level a magnetic state involving ordering along the c-axis. The electronic structure is three dimensional, and is similar to that of the unconventional superconductor YFe2Ge2 and as well as that of the high pressure collapsed tetragonal phase of KFe2As2, which is also a superconductor. Based on the results in relation to experiment, we infer that properties of YFe2Si2 are strongly influenced by a nearby antiferromagnetic quantum critical point.

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“…Just above the gap it varies from zero to about 50 states/Ry/Fe-atom within 3 mRy. In bcc Fe N(E F ) is smaller than this peak value, but clearly sufficient to put Fe beyond the limit of infinite S [31]. This fact is important for an understanding of the unusual increase of N ef f (E, T ) when T is increased, and for the transformation of FeSi from a semi-conductor at low T to an exchange enhanced para-magnet above room temperature.…”

Section: Magnetic Propertiesmentioning

confidence: 99%

Electronic structure and properties of pure and dopedε-FeSi fromab initiolocal-density theory

Jarlborg

1999

Phys. Rev. B

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Electronic structure and properties of pure and doped ǫ-FeSi from ab-initio local density theory.T. Jarlborg DPMC, University of Geneva, 24 Quai Ernest Ansermet, CH-1211 Geneva 4, Switzerland May 24, 2017 AbstractLocal density calculations of the electronic structure of F eSi, F eSi 1−x Al x and F e 1−x Ir x Si systems in the B20 structure are presented. Pure FeSi has a semiconducting gap of 6 mRy at 0 K. Effects of temperature (T) in terms of electronic and vibrational excitations are included. Various measurable properties, such as magnetic susceptibility χ(T ), electronic specific heat C(T ), thermoelectric power S(T ), relative variations in resistivity ρ(T ), and peak positions in the density-ofstates (DOS) are calculated. The feedback from vibrational disorder onto the electronic structure is found to be essential for a good description of most properties, although the results for S(T ) in undoped FeSi can be described up to about 150 K without considerations of disorder. Above this T, only the filling of the gap due to disorder accompanied by exchange enhancement, can explain the large susceptiblity. The overall good agreement with experimental data for most properties in doped and pure FeSi suggests that this system is well described by LDA even at large T. Doped FeSi can be described quite well from rigid-band shifts of the Fermi energy on the DOS of pure FeSi. Spin-polarization in Ir doped FeSi leads to a semi-metallic magnetic state at low T.(Submitted to Phys. Rev. B)PACS: 71.20-b, 71.30+h.

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Uniform susceptibilities of metallic elements

Cited by 808 publications

References 35 publications

ThFeAsN in relation to other iron-based superconductors

ThFeAsN in relation to other iron-based superconductors

Evidence for proximity ofYFe2Si2to a magnetic quantum critical point

Electronic structure and properties of pure and dopedε-FeSi fromab initiolocal-density theory

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