Magnetism in Na-filled Fe-based skutterudites

Xing, Guangzong; Fan, Xiaofeng; Zheng, Weitao; Ma, Yanming; Shi, Hongliang; Singh, David J.

doi:10.1038/srep10782

Title: Magnetism in Na-filled Fe-based skutterudites

Journal Article · Mon Jun 01 00:00:00 EDT 2015 · Scientific Reports

DOI:https://doi.org/10.1038/srep10782· OSTI ID:1185704

Xing, Guangzong ^[1]; Fan, Xiaofeng ^[1]; Zheng, Weitao ^[1]; Ma, Yanming ^[1]; Shi, Hongliang ^[2]; Singh, David J. ^[2]

Jilin Univ., Changchun (China)
Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)

The interplay of superconductivity and magnetism is a subject of ongoing interest, stimulated most recently by the discovery of Fe-based superconductivity and the recognition that spin-fluctuations near a magnetic quantum critical point may provide an explanation for the superconductivity and the order parameter. We investigate magnetism in the Na filled Fe-based skutterudites using first principles calculations. NaFe₄Sb₁₂ is a known ferromagnet near a quantum critical point. We find a ferromagnetic metallic state for this compound driven by a Stoner type instability, consistent with prior work. In accord with prior work, the magnetization is overestimated, as expected for a material near an itinerant ferromagnetic quantum critical point. NaFe₄P₁₂ also shows a ferromagnetic instability at the density functional level, but this instability is much weaker than that of NaFe₄Sb₁₂, possibly placing it on the paramagnetic side of the quantum critical point. NaFe₄As₁₂ shows intermediate behavior. We also present results for skutterudite FeSb₃, which is a metastable phase that has been reported in thin film form.

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Research Organization:: Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States)

Sponsoring Organization:: USDOE Office of Science (SC)

Grant/Contract Number:: AC05-00OR22725

OSTI ID:: 1185704

Journal Information:: Scientific Reports, Vol. 5; ISSN 2045-2322

Publisher:: Nature Publishing GroupCopyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 10 works

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References (52)

Nearly Ferromagnetic Metals AFe ₄ Sb ₁₂ (A = Ca, Sr, and Ba) Matsuoka, Eiichi; Hayashi, Katsuyuki; Ikeda, Akiko Journal of the Physical Society of Japan, Vol. 74, Issue 5 https://doi.org/10.1143/JPSJ.74.1382	journal	May 2005
Generalized Gradient Approximation Made Simple Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias Physical Review Letters, Vol. 77, Issue 18, p. 3865-3868 https://doi.org/10.1103/PhysRevLett.77.3865	journal	October 1996
Projector augmented-wave method Blöchl, P. E. Physical Review B, Vol. 50, Issue 24, p. 17953-17979 https://doi.org/10.1103/PhysRevB.50.17953	journal	December 1994
Lattice dynamics in the FeSb $_{3}$ skutterudite Möchel, A.; Sergueev, I.; Nguyen, N. Physical Review B, Vol. 84, Issue 6 https://doi.org/10.1103/PhysRevB.84.064302	journal	August 2011
Problems with reconciling density functional theory calculations with experiment in ferropnictides Mazin, I. I.; Johannes, M. D.; Boeri, L. Physical Review B, Vol. 78, Issue 8 https://doi.org/10.1103/PhysRevB.78.085104	journal	August 2008
Spin fluctuations and the magnetic phase diagram of ${ZrZn}_{2}$ Mazin, I. I.; Singh, D. J. Physical Review B, Vol. 69, Issue 2 https://doi.org/10.1103/PhysRevB.69.020402	journal	January 2004
Electronic structure and lattice dynamics in the ${FeSb}_{3}$ skutterudite from density functional theory Råsander, Mikael; Bergqvist, Lars; Delin, Anna Physical Review B, Vol. 91, Issue 1 https://doi.org/10.1103/PhysRevB.91.014303	journal	January 2015
Effect of Ferromagnetic Spin Correlations on Superconductivity Berk, N. F.; Schrieffer, J. R. Physical Review Letters, Vol. 17, Issue 8 https://doi.org/10.1103/PhysRevLett.17.433	journal	August 1966
From ultrasoft pseudopotentials to the projector augmented-wave method Kresse, G.; Joubert, D. Physical Review B, Vol. 59, Issue 3, p. 1758-1775 https://doi.org/10.1103/PhysRevB.59.1758	journal	January 1999
Evidence for Strong Itinerant Spin Fluctuations in the Normal State of ${CeFeAsO}_{0.89} F_{0.11}$ Iron-Oxypnictide Superconductors Bondino, F.; Magnano, E.; Malvestuto, M. Physical Review Letters, Vol. 101, Issue 26 https://doi.org/10.1103/PhysRevLett.101.267001	journal	December 2008
Low Temperature Specific Heat of Laves Phase AFe ₂ Compounds (A=Nb, Ta and Ti) Wada, Hirofumi; Hada, Masayo; Shiga, Masayuki Journal of the Physical Society of Japan, Vol. 59, Issue 2 https://doi.org/10.1143/JPSJ.59.701	journal	February 1990
Unconventional Pairing Originating from the Disconnected Fermi Surfaces of Superconducting ${LaFeAsO}_{1 - x} F_{x}$ Kuroki, Kazuhiko; Onari, Seiichiro; Arita, Ryotaro Physical Review Letters, Vol. 101, Issue 8 https://doi.org/10.1103/PhysRevLett.101.087004	journal	August 2008
Properties of alkaline-earth-filled skutterudite antimonides: $A {(Fe, Ni)}_{4} {Sb}_{12}$ ( $A = Ca$ , Sr, and Ba) Singh, David J.; Du, Mao-Hua Physical Review B, Vol. 82, Issue 7 https://doi.org/10.1103/PhysRevB.82.075115	journal	August 2010
An alternative way of linearizing the augmented plane-wave method Sjöstedt, E.; Nordström, L.; Singh, D. J. Solid State Communications, Vol. 114, Issue 1 https://doi.org/10.1016/S0038-1098(99)00577-3	journal	March 2000
Density Functional Study of ${LaFeAsO}_{1 - x} F_{x}$ : A Low Carrier Density Superconductor Near Itinerant Magnetism Singh, D. J.; Du, M. -H. Physical Review Letters, Vol. 100, Issue 23 https://doi.org/10.1103/PhysRevLett.100.237003	journal	June 2008
Magnetically mediated superconductivity in heavy fermion compounds Mathur, N. D.; Grosche, F. M.; Julian, S. R. Nature, Vol. 394, Issue 6688 https://doi.org/10.1038/27838	journal	July 1998
Ab initiomolecular dynamics for liquid metals Kresse, G.; Hafner, J. Physical Review B, Vol. 47, Issue 1, p. 558-561 https://doi.org/10.1103/PhysRevB.47.558	journal	January 1993
Magnetic moments and x-ray photoelectron spectroscopy splittings in Fe 3s core levels of materials containing Fe van Acker, J. F.; Stadnik, Z. M.; Fuggle, J. C. Physical Review B, Vol. 37, Issue 12 https://doi.org/10.1103/PhysRevB.37.6827	journal	April 1988
Superconductivity and heavy fermion behavior in ${PrOs}_{4} {Sb}_{12}$ Bauer, E. D.; Frederick, N. A.; Ho, P. -C. Physical Review B, Vol. 65, Issue 10 https://doi.org/10.1103/PhysRevB.65.100506	journal	February 2002
Calculated thermoelectric properties of La-filled skutterudites Singh, D. J.; Mazin, I. I. Physical Review B, Vol. 56, Issue 4 https://doi.org/10.1103/PhysRevB.56.R1650	journal	July 1997
Normal-state spin dynamics and temperature-dependent spin-resonance energy in optimally doped BaFe1.85Co0.15As2 Inosov, D. S.; Park, J. T.; Bourges, P. Nature Physics, Vol. 6, Issue 3 https://doi.org/10.1038/nphys1483	journal	December 2009
Fermi liquid breakdown and evidence for superconductivity in YFe ₂ Ge ₂ : Fermi liquid breakdown and evidence for superconductivity in YFe Zou, Y.; Feng, Z.; Logg, P. W. physica status solidi (RRL) - Rapid Research Letters, Vol. 8, Issue 11 https://doi.org/10.1002/pssr.201409418	journal	September 2014
Band model for magnetism of transition metals in the spin-density-functional formalism Gunnarsson, O. Journal of Physics F: Metal Physics, Vol. 6, Issue 4 https://doi.org/10.1088/0305-4608/6/4/018	journal	April 1976
Band structure and itinerant magnetism in quantum critical ${NbFe}_{2}$ Subedi, Alaska; Singh, David J. Physical Review B, Vol. 81, Issue 2 https://doi.org/10.1103/PhysRevB.81.024422	journal	January 2010
Ferrimagnetism in ${EuFe}_{4} {Sb}_{12}$ due to the Interplay of $f$ -Electron Moments and a Nearly Ferromagnetic Host Krishnamurthy, V. V.; Lang, J. C.; Haskel, D. Physical Review Letters, Vol. 98, Issue 12 https://doi.org/10.1103/PhysRevLett.98.126403	journal	March 2007
Skutterudite antimonides: Quasilinear bands and unusual transport Singh, David J.; Pickett, Warren E. Physical Review B, Vol. 50, Issue 15 https://doi.org/10.1103/PhysRevB.50.11235	journal	October 1994
Ground-state properties of lanthanum: Treatment of extended-core states Singh, David Physical Review B, Vol. 43, Issue 8 https://doi.org/10.1103/PhysRevB.43.6388	journal	March 1991
Multiple Superconducting Phases in New Heavy Fermion Superconductor ${P r O s}_{4} {S b}_{12}$ Izawa, K.; Nakajima, Y.; Goryo, J. Physical Review Letters, Vol. 90, Issue 11 https://doi.org/10.1103/PhysRevLett.90.117001	journal	March 2003
23Na NMR investigations of the itinerant ferromagnets NaFe4Sb12 and Na0.5Ca0.5Fe4Sb12 Rabis, A.; Baenitz, M.; Leithe-Jasper, A. Physica B: Condensed Matter, Vol. 359-361 https://doi.org/10.1016/j.physb.2005.01.343	journal	April 2005
Unconventional Superconductivity with a Sign Reversal in the Order Parameter of ${LaFeAsO}_{1 - x} F_{x}$ Mazin, I. I.; Singh, D. J.; Johannes, M. D. Physical Review Letters, Vol. 101, Issue 5 https://doi.org/10.1103/PhysRevLett.101.057003	journal	July 2008
Weak itinerant ferromagnetism and electronic and crystal structures of alkali-metal iron antimonides: $Na {Fe}_{4} {Sb}_{12}$ and $K {Fe}_{4} {Sb}_{12}$ Leithe-Jasper, A.; Schnelle, W.; Rosner, H. Physical Review B, Vol. 70, Issue 21 https://doi.org/10.1103/PhysRevB.70.214418	journal	December 2004
Evolution of spin excitations into the superconducting state in FeTe1−xSex Lumsden, M. D.; Christianson, A. D.; Goremychkin, E. A. Nature Physics, Vol. 6, Issue 3 https://doi.org/10.1038/nphys1512	journal	January 2010
Dynamic spin fluctuations and the bag mechanism of high- $T_{c}$ superconductivity Schrieffer, J. R.; Wen, X. G.; Zhang, S. C. Physical Review B, Vol. 39, Issue 16 https://doi.org/10.1103/PhysRevB.39.11663	journal	June 1989
Electronic structure of Fe-based superconductors Singh, D. J. Physica C: Superconductivity, Vol. 469, Issue 9-12 https://doi.org/10.1016/j.physc.2009.03.035	journal	May 2009
Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set Kresse, G.; Furthmüller, J. Physical Review B, Vol. 54, Issue 16, p. 11169-11186 https://doi.org/10.1103/PhysRevB.54.11169	journal	October 1996
Fermi-liquid instabilities at magnetic quantum phase transitions Löhneysen, Hilbert v.; Rosch, Achim; Vojta, Matthias Reviews of Modern Physics, Vol. 79, Issue 3 https://doi.org/10.1103/RevModPhys.79.1015	journal	August 2007
Metamagnetic Quantum Criticality in Metals Millis, A. J.; Schofield, A. J.; Lonzarich, G. G. Physical Review Letters, Vol. 88, Issue 21 https://doi.org/10.1103/PhysRevLett.88.217204	journal	May 2002
Ferromagnetic Ordering in Alkali-Metal Iron Antimonides: ${N a F e}_{4} {S b}_{12}$ and ${K F e}_{4} {S b}_{12}$ Leithe-Jasper, A.; Schnelle, W.; Rosner, H. Physical Review Letters, Vol. 91, Issue 3 https://doi.org/10.1103/PhysRevLett.91.037208	journal	July 2003
Uniform susceptibilities of metallic elements Janak, J. F. Physical Review B, Vol. 16, Issue 1 https://doi.org/10.1103/PhysRevB.16.255	journal	July 1977
Itinerant electron magnetism Shimizu, M. Reports on Progress in Physics, Vol. 44, Issue 4 https://doi.org/10.1088/0034-4885/44/4/001	journal	April 1981
Itinerant-electron metamagnetism and strong pressure dependence of the Curie temperature Yamada, H.; Fukamichi, K.; Goto, T. Physical Review B, Vol. 65, Issue 2 https://doi.org/10.1103/PhysRevB.65.024413	journal	December 2001
Electrical conductivity and superconductivity of metal phosphides with skutterudite-type structure prepared at high pressure Shirotani, Ichimin; Adachi, Takafumi; Tachi, Kenji Journal of Physics and Chemistry of Solids, Vol. 57, Issue 2 https://doi.org/10.1016/0022-3697(95)00197-2	journal	February 1996
High spin polarization in the ferromagnetic filled skutterudites $K {Fe}_{4} {Sb}_{12}$ and $Na {Fe}_{4} {Sb}_{12}$ Sheet, Goutam; Rosner, H.; Wirth, S. Physical Review B, Vol. 72, Issue 18 https://doi.org/10.1103/PhysRevB.72.180407	journal	November 2005
Possible superconductivity in Fe-Sb based materials: Density functional study of LiFeSb Zhang, Lijun; Subedi, Alaska; Singh, D. J. Physical Review B, Vol. 78, Issue 17 https://doi.org/10.1103/PhysRevB.78.174520	journal	November 2008
Magnetic ground state properties of transition metals Andersen, O. K.; Madsen, J.; Poulsen, U. K. Physica B+C, Vol. 86-88 https://doi.org/10.1016/0378-4363(77)90303-5	journal	January 1977
Why ${N i}_{3} A l$ Is an Itinerant Ferromagnet but ${N i}_{3} G a$ Is Not Aguayo, A.; Mazin, I.; Singh, D. Physical Review Letters, Vol. 92, Issue 14 https://doi.org/10.1103/PhysRevLett.92.147201	journal	April 2004
Neutron studies of the iron-based family of high TC magnetic superconductors Lynn, Jeffrey W.; Dai, Pengcheng Physica C: Superconductivity, Vol. 469, Issue 9-12 https://doi.org/10.1016/j.physc.2009.03.046	journal	May 2009
Spin Fluctuations in Itinerant Electron Magnetism Moriya, Tôru Springer Series in Solid-State Sciences https://doi.org/10.1007/978-3-642-82499-9	book	January 1985
Electronic structure and thermoelectric prospects of phosphide skutterudites Fornari, Marco; Singh, David J. Physical Review B, Vol. 59, Issue 15 https://doi.org/10.1103/PhysRevB.59.9722	journal	April 1999
$d$ -wave pairing near a spin-density-wave instability Scalapino, D. J.; Loh, E.; Hirsch, J. E. Physical Review B, Vol. 34, Issue 11 https://doi.org/10.1103/PhysRevB.34.8190	journal	December 1986
Magnetism in Fe-based superconductors Lumsden, M. D.; Christianson, A. D. Journal of Physics: Condensed Matter, Vol. 22, Issue 20 https://doi.org/10.1088/0953-8984/22/20/203203	journal	April 2010
Electronic Structure and Lattice Dynamics in the FeSb$_{3}$ Skutterudite from Density Functional Theory Råsander, Mikael; Bergqvist, Lars; Delin, Anna arXiv https://doi.org/10.48550/arxiv.1404.0719	text	January 2014

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