Fermi Surface of<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:msub><mml:mi>CeIn</mml:mi><mml:mn>3</mml:mn></mml:msub></mml:math>above the Néel Critical Field

Harrison, N.; Sebastian, Suchitra E.; Mielke, C. H.; Paris, A.; Gordon, Michael Joseph; Swenson, Charles A.; Rickel, D. G.; Pacheco, M.D.; Ruminer, P.; Schillig, J.B.; Sims, J.R.; Lacerda, A.; Suzuki, Michi To; Harima, Hisatomo; Ebihara, Takao

doi:10.1103/physrevlett.99.056401

Cited by 45 publications

(20 citation statements)

References 22 publications

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“…Even if the f-electron shells are neither completely filled nor completely empty, they can be still well described by the DFT + LDA/GGA, provided that the f-electrons of the compounds under question are itinerant and behave as band-like electrons. It was observed that the Ce based compounds with f-itinerant electrons had larger FS than those with f-localized electrons4748. These observations revealed that the f-electrons and pressure would play key roles in the FS formation.…”

Section: Computational Detailsmentioning

confidence: 95%

Pressure dependency of localization degree in heavy fermion CeIn3: A density functional theory analysis

Yazdani-Kachoei

Jalali-Asadabadi

Ahmad

et al. 2016

Sci Rep

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Two dramatic discrepancies between previous reliable experimental and ab initio DFT results are identified to occur at two different pressures in CeIn3, as discussed through the paper. We physically discuss sources of the phenomena and indicate how to select an appropriate functional for a given pressure. We show that these discrepancies are due to the inaccuracy of the DFT + U scheme with arbitrary Ueff and that hybrid functionals can provide better agreement with experimental data at zero pressure. The hybrid B3PW91 approach provides much better agreement with experimental data than the GGA + U. The DFT + U scheme proves to be rather unreliable since it yields completely unpredictable oscillations for the bulk modulus with increasing values of Ueff. Our B3PW91 results show that the best lattice parameter (bulk modulus) is obtained using a larger value of α parameter, 0.4 (0.3 or 0.2), than that of usually considered for the AFM phase. We find that for hybrid functionals, the amount of non-local exchange must first be calibrated before conclusions are drawn. Therefore, we first systematically optimize the α parameter and using it investigate the magnetic and electronic properties of the system. We present a theoretical interpretation of the experimental results and reproduce them satisfactorily.

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Section: Computational Detailsmentioning

confidence: 95%

Pressure dependency of localization degree in heavy fermion CeIn3: A density functional theory analysis

Yazdani-Kachoei

Jalali-Asadabadi

Ahmad

et al. 2016

Sci Rep

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“…d, with radius 1.1273|ΓΓ|, is equal to the volume of six Brillouin zones (in the extended momentum space the FS contains also fully occupied valence bands). Sometimes, information concerning such states could be very useful, particularly in heavy‐fermion systems .…”

Section: Electron–positron Pair Momentum Densitiesmentioning

confidence: 99%

Electron–positron momentum densities in crystalline solids

Kontrym‐Sznajd

Sormann

2013

Physica Status Solidi (b)

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The uniqueness of information contained in electron densities r(p) in the extended momentum space is pointed out, showing that certain electronic properties can be derived only from r(p), directly related to the electron Bloch wave functions. The influence of many-body effects on the electron-positron (e-p) momentum density and of the crystal lattice periodicity on scattering effects is discussed. On the example of Mg it is illustrated that for simple metals there is a unique opportunity to estimate, for e-p densities, electron-electron correlation effects quantitatively.1 Introduction The knowledge of the Fermi surface (FS) topology is crucial to understand the electron properties of quantum systems [1][2][3][4]. The FS can be determined experimentally with various methods. The most common quantum oscillatory techniques [5][6][7] allow estimation of only some quantities related to FS without a visualization of its shape. Other techniques such as Compton scattering [8,9], angular correlation of annihilation radiation (ACAR) [10,11], and angle-resolved photoemission spectroscopy (ARPES) [12] yield information on the shape of FS in the whole reciprocal space [13]. The most direct method of probing electronic structure is ARPES, also known as ARUPS (angleresolved ultraviolet photoemission spectroscopy) [14,15]. As for each method, it has also some limitations [16], such as, e.g., those appearing in studies of small elliptical FS hole pockets in hydrated sodium cobalt oxides. These pockets were seen in Shubnikov-de Haas oscillations [17], phonon softening [18] and Compton scattering experiments [19] but not in ARPES measurements [20].ACAR experiments probe the momentum density of electron-positron (e-p) pairs in the extended momentum (p) space [11,13]

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“…38) Here, Misawa et al suggest a stabilized tricritical point at finite temperatures in pressurized YbRh 2 Si 2 . As the theoretical value at a classical tricritical point is α = 0.5, one would expect that the critical exponent becomes even larger for YbRh 2 39,40) For the case of CeIn 3 this suggests a transition from a large Fermi surface with the f -electrons incorporated to a small Fermi surface with the f electrons decoupled from the conduction sea. For CeRh 1−x Co x In 5 the Fermi surface reconstruction appears to be accompanied by a change in the magnetic structure.…”

Section: )mentioning

confidence: 99%

Break Up of Heavy Fermions at an Antiferromagnetic Instability

et al. 2011

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We present results of high-resolution, low-temperature measurements of the Hall coefficient, thermopower, and specific heat on stoichiometric YbRh 2 Si 2 . They support earlier conclusions of an electronic (Kondo-breakdown) quantum critical point concurring with a field induced antiferromagnetic one. We also discuss the detachment of the two instabilities under chemical pressure. Volume compression/expansion (via substituting Rh by Co/Ir) results in a stabilization/weakening of magnetic order. Moderate Ir substitution leads to a non-Fermi-liquid phase, in which the magnetic moments are neither ordered nor screened by the Kondo effect. The so-derived zero-temperature global phase diagram promises future studies to explore the nature of the Kondo breakdown quantum critical point without any interfering magnetism.KEYWORDS: quantum criticality, heavy fermion, YbRh 2 Si 2 , Kondo breakdown Different types of quantum critical pointsQuantum phase transitions in matter arise due to competing interactions, which result in competing ground-state properties. When a quantum phase transition is continuous it marks a quantum critical point (QCP). In the last decade, antiferromagnetic (AF) heavy-fermion metals turned out to be model systems to study quantum criticality. In these systems, QCPs are caused by the competition between the local Kondo and the non-local Ruderman-Kittel-Kasuya-Yoshida (RKKY) interaction. Studies on the interplay between these two phenomena have revealed different types of QCPs.1) In the itinerant, spin-density-wave (SDW) scenario the heavy fermions keep their integrity at the QCP. In such a case the QCP can be treated as a continuous classical phase transition in an effective dimension d + z, where d is the spatial dimensionality and z, the dynamic exponent defined via ξ t ∼ ξ z r , describes the number of additional spatial dimensions that the time dimension corresponds to. ξ r and ξ t denote the correlation length and correlation time which both diverge at a QCP.2-4) Several heavy-fermion compounds, e. g., CeCu 2 Si 2 , 5) CeNi 2 Ge 2 6) and Ce 1−x La x Ru 2 Si 2 7) were found to exhibit this type of itinerant AF QCP.However, in a few heavy-fermion metals the AF instability appears to be accompanied by a breakdown of the Kondo effect, [8][9][10] 15)The two FL phases adjacent to the QCP appear to posses different Fermi surfaces as inferred from a variety of electronic transport measurements closely related to the Fermi surface properties. Most important evidence stems from Hall effect measurements in the so called crossed-field geometry. Here, two perpendicular magnets are used to disentangle the two tasks of the magnetic field: One field, B 1 , generates the Hall response, and a second field, B 2 , tunes the ground state of the sample. The power of the crossed-field setup lies in the ability to extract the initial-slope Hall coefficient as a linear response to B 1 despite measuring at a finite tuning field B 2 .Isotherms of the field dependent Hall coefficient R H (B 2 ) depicted in Fig. 1(a) show...

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Fermi Surface ofCeIn3above the Néel Critical Field

Cited by 45 publications

References 22 publications

Pressure dependency of localization degree in heavy fermion CeIn3: A density functional theory analysis

Pressure dependency of localization degree in heavy fermion CeIn3: A density functional theory analysis

Electron–positron momentum densities in crystalline solids

Break Up of Heavy Fermions at an Antiferromagnetic Instability

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