Why<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:msub><mml:mrow><mml:mi mathvariant="normal">N</mml:mi><mml:mi mathvariant="normal">i</mml:mi></mml:mrow><mml:mn>3</mml:mn></mml:msub><mml:mi mathvariant="normal">A</mml:mi><mml:mi mathvariant="normal">l</mml:mi></mml:math>Is an Itinerant Ferromagnet but<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:msub><mml:mrow><mml:mi mathvariant="normal">N</mml:mi><mml:mi mathvariant="normal">i</mml:mi></mm

Aguayo, A.; Mazin, I. I.; Singh, David J.

doi:10.1103/physrevlett.92.147201

Cited by 93 publications

(92 citation statements)

References 35 publications

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“…Ni 3 Al (FM with small moment < 0.1µ B /N i below 40 K) and isovalent Ni 3 Ga ( highly enhanced but not ordered) have also attracted attention. The distinction was attributed by Aguayo et al 31 to stronger spin fluctuations in Ni 3 Ga, using analysis based on LDA results applied within Moriya theory. The band structure themselves are very similar except for one Al-(resp.…”

Section: Discussionmentioning

confidence: 99%

Quantum criticality in NbFe2induced by zero carrier velocity

2011

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Section: Discussionmentioning

confidence: 99%

Quantum criticality in NbFe2induced by zero carrier velocity

2011

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“…1. The magnetic moment m ¼ 0:51 B of Ni 3 Al (y ¼ 0) at T ¼ 0 K should be compared with 0.44 B obtained by FLAPW method.11) However, some groups calculated this value as 0.6-0.7 B , [12][13][14] showing that the magnetic energy is not so sensitive for the change of the magnetic moment. We can find mainly two important features from these results: First, the phase diagram is almost the same when the lattice is fixed and the lattice is expanded.…”

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confidence: 99%

Electronic Structure of Ni3AlXy (X=B, C, H; 0<y<1)

Hase¹

2006

Mater. Trans.

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The electronic structures of anti-perovskite-type intermetallic compound Ni 3 AlX y (X ¼ B, C, H; 0 < y < 1) have been calculated using coherent-potential approximation (CPA) within the local-density approximation (LDA). Ferromagnetic moment in Ni 3 Al rapidly decreases with increasing y for every dopant X, even though the lattice is more expanded than non-doped Ni 3 Al. (Received September 16, 2005; Accepted November 10, 2005; Published March 15, 2006) Keywords: Ni 3 AlX y , Ni 3 Al, itinerant magnetism, electronic structure, Korringa-Kohn-Rostokar method, coherent-potential approximation Itinerant weak ferromagnetism is paid attention again since ferromagnetic superconductors are successively found, recently. The most fascinating example is ZrZn 2 , 1) which is considered as a typical itinerant ferromagnet in 1970's. UGe 2 2) and URhGe 3) are also found to be ferromagnetic superconductors. Superconductivity near ferromagnetic phase is also found in many compounds, such as MgCNi 3 , 4)Sr 2 RuO 4 , 5) and "-Fe, 6) etc. However, the mechanism of the superconductivity, and the conditions which bring about these exotic superconductivity, are still not clear.On the other hand, Ni 3 Al has attracted much attention because of its unique mechanical properties in the past three decades. Moreover, this compound shows a typical itinerant weak ferromagnetism, and because of its simple crystal structure, extensive experimental and theoretical studies are developed. One interesting result is that in Ni 3 Al under high pressure the ferromagnetic phase collapses, and this highpressure nonmagnetic phase shows a non-Fermi-liquid behavior.7) Recently, in order to realize strong ferromagnetism by lattice expansion, several chemical doping was tried. All of the Ni 3 AlX y (X ¼ B, C, H) show the lattice expansion, but contrary to the simple expectation, any of them does not show ferromagnetism. 8) We have shown that Ni 3 AlB cannot have Stoner-like ferromagnetism by an ab-initio band calculation, because of its low density of states at the Fermi level mainly due to the strong hybridization between Ni-d and B-p states. 9) However, 100% doped Ni 3 AlB is not synthesized yet, thus more realistic calculation for offstoichiometric compound Ni 3 AlB y is desirable.Our purpose is to calculate and predict a magnetic phase diagram of Ni 3 AlX y . For this purpose we performed systematic ab-initio calculations for Ni 3 AlX y (X ¼ B, C, H; 0 < y < 1). Ni 3 Al takes the simple cubic Cu 3 Au-type crystal structure, and the dopants occupy the 1b-site, which is a large void in Ni 3 Al. The scheme we used in our calculations is Korringa-Kohn-Rostokar (KKR) method. The crystal potential is approximated by the muffin-tin (MT) potential and the atomic-sphere approximation is used. MT radii are set as 0:429a for Al, 0:370a for Ni, and 0:195a for X(dopant), respectively, where a denotes the lattice constant. When X is not occupied, empty sphere is inserted at that site. For finite doping compounds the coherent-potential approximation (CPA) are applie...

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“…Further details may be found in Ref. [17]. These have the ideal cubic Cu 3 Au cP 4 structure, with very similar lattice constants, a = 3.568 A and a = 3.576 A, respectively, and have been extensively studied by various experimental techniques.…”

Section: Ni 3 Al and Ni 3 Gamentioning

confidence: 99%

“…[17], show that an approach based on correction of the LDA using the fluctuation dissipation theorem has promise. However, the results hinge on an unknown cut-off, which serves the purpose of including fluctuations that are associated with the FQCP and are not included in the LDA, from those that are included in the LDA.…”

Section: Towards a Fully First Principles Theorymentioning

confidence: 99%

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Density Functional Calculations Near Ferromagnetic Quantum Critical Points

Mazin

Singh

Aguayo

Physics of Spin in Solids: Materials, Methods and Applications

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We discuss the application of the density functional theory in the local density approximation (LDA) near a ferromagnetic quantum critical point. The LDA fails to describe the critical fluctuations in this regime. This provides a fingerprint of a materials near ferromagnetic quantum critical points: overestimation of the tendency to magnetism in the local density approximation. This is in contrast to the typical, but not universal, tendency of the LDA to underestimate the tendency to magnetism in strongly Hubbard correlated materials. We propose a method for correcting the local density calculations by including critical spin fluctuations. This is based on (1) Landau expansion for the free energy, evaluated within the LDA, (2) lowest order expansion of the RPA susceptibility in LDA and (3) extraction of the amplitude of the relevant (critical) fluctuations by applying the fluctuation-dissipation theorem to the difference between a quantum-critical system and a reference system removed from the quantum critical point. We illustrate some of the aspects of this by the cases of Ni3Al and Ni3Ga, which are very similar metals on opposite sides of a ferromagnetic quantum critical point. LDA calculations predict that Ni3Ga is the more magnetic system, but we find that due to differences in the band structure, fluctuation effects are larger in Ni3Ga, explaining the fact that experimentally it is the less magnetic of the two materials.

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WhyNi3AlIs an Itinerant Ferromagnet butNi

Cited by 93 publications

References 35 publications

Quantum criticality in NbFe2induced by zero carrier velocity

Quantum criticality in NbFe2induced by zero carrier velocity

Electronic Structure of Ni<SUB>3</SUB>AlX<I><SUB>y</SUB></I> (X=B, C, H; 0<<I>y</I><1)

Density Functional Calculations Near Ferromagnetic Quantum Critical Points

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