Self-consistent determination of Hubbard<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:mi>U</mml:mi></mml:math>for explaining the anomalous magnetism of the Gd<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:msub><mml:mrow /><mml:mn>13</mml:mn></mml:msub></mml:math>cluster

Tao, Kun; Zhou, Jian; Sun, Qiang; Wang, Qian; Stepanyuk, V. S.; Jena, P.

doi:10.1103/physrevb.89.085103

Cited by 28 publications

(15 citation statements)

References 55 publications

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“…43 This outcome is in accordance with Hund's rule, which predicts a well localized spin-only moment for the half-filled Gd f states. Such large exchange splitting of f states by about 11.23 eV, which is observed typically for Gd-containing compounds, means that the orbital momentum nearly vanishes and also indicates that there is no direct f-f interaction.…”

Section: Density Of Statessupporting

confidence: 85%

Gold-rich R₃Au₇Sn₃: establishing the interdependence between electronic features and physical properties

et al. 2015

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Two new polar intermetallic compounds Y3Au7Sn3 (I) and Gd3Au7Sn3 (II) have been synthesized and their\ud structures have been determined by single crystal X-ray diffraction (P63/m; Z = 2, a = 8.148(1)/8.185(3),\ud and c = 9.394(2)/9.415(3) for I/II, respectively). They can formally be assigned to the Cu10Sn3 type\ud and consist of parallel slabs of Sn centered, edge-sharing trigonal Au6 antiprisms connected through\ud R3 (R = Y, Gd) triangles. Additional Au atoms reside in the centres of trigonal Au6 prisms forming\ud Au@Au6 clusters with Au–Au distances of 2.906–2.960 Å, while the R–R contacts in the R3 groups are\ud considerably larger than the sums of their metallic radii. These exclusive structural arrangements provide\ud alluring systems to study the synergism between strongly correlated systems, particularly, those in the\ud structure of (II), and extensive polar intermetallic contacts, which has been inspected by measurements\ud of the magnetic properties, heat capacities and electrical conductivities of both compounds. Gd3Au7Sn3\ud shows an antiferromagnetic ordering at 13 K, while Y3Au7Sn3 is a Pauli paramagnet and a downward\ud curvature in its electrical resistivity at about 1.9 K points to a superconducting transition. DFT-based\ud band structure calculations on R3Au7Sn3 (R = Y, Gd) account for the results of the conductivity measurements\ud and different spin ordering models of (II) provide conclusive hints about its magnetic structure.\ud Chemical bonding analyses of both compounds indicate that the vast majority of bonding originates\ud from the heteroatomic Au–Gd and Au–Sn interactions, while homoatomic Au–Au bonding is evident\ud within the Au@Au6 cluster

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Section: Density Of Statessupporting

confidence: 85%

Gold-rich R₃Au₇Sn₃: establishing the interdependence between electronic features and physical properties

et al. 2015

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“…Thus, the magnetic moment, defined as the difference of electron density in majority and minority spin channels, is enhanced. This behavior of Hubbard +U correction has been shown to exist in 3d transition metals, as well as 4f transition metals, such as Gd (Tao et al, 2014).…”

Section: Discussionmentioning

confidence: 75%

“…The Fe magnetic moments calculated using +U correction (either with collinear or non-collinear treatment) were higher than the experimental values (and higher than bare LSDA). This is because the Hubbard +U usually increases the spin splitting between majority and minority spin states (Tao et al, 2014). Thus, the magnetic moment, defined as the difference of electron density in majority and minority spin channels, is enhanced.…”

Section: Discussionmentioning

confidence: 99%

Revisited Stress-Dependent Curie-Temperature in BCC Iron: LSDA+U Cleansing of Magnon Ambiguities

Kanchiang¹,

Pramchu²,

Jareonjittichai³

et al. 2017

CMUJNS

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This study proposes that the strong correlation of the 3d electrons in Fe is an important key to understanding the stress dependence behavior of Curie temperature (T c ). We proved our proposed hypothesis using density functional theory (DFT) within an LSDA+U (local spin density approximation +U) framework. Applying LSDA+U correction increased both the magnetic moment and magnon energy. The increased magnon energy directly contributed to the higher magnitude of the calculated T c (compared with LSDA). The acquired T c (from LSDA and LSDA+U) decreased with increasing unit cell volume; this was consistent with previous studies. Although introducing an on-site Coulomb interaction yielded the same stress dependence trend of T c compared with the LSDA results, increasing the T c magnitude was more reasonable under meanfield approximation, suggesting that the strong interaction of the 3d electrons in Fe influenced this phenomenon.

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“…1), this is in agreement with previous DFT calculations that Hubbard U open the gap between occupied and unoccupied sates. 33 states. SOC causes to remove the spin degeneracy and so 4f DOSs calculated by GGA, LDAþU and GGAþU are split into two peaks.…”

Section: Electronic Propertiesmentioning

confidence: 99%

Theoretical studies of strongly correlated rare-earth intermetallics RIn3 and RSn3 (R = Sm, Eu, and Gd)

Shafiq

Ahmad

Jalali-Asadabadi

2014

Journal of Applied Physics

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In this paper, the structural, elastic, and electronic properties of RIn 3 and RSn 3 (R ¼ Sm, Eu, Gd) compounds have been investigated using the full potential linearized augmented plane wave plus local orbital method within the density functional theory. The structural properties are investigated using the LDA, GGA, and the band correlated LDAþU and GGAþU schemes. The lattice parameters are in good agreement with the available experimental results and the divalent state of Eu is also verified. The spin-orbit coupling is included in order to predict the correct electronic properties and splitting of 4f states of the rare earth elements is also incorporated. We calculated Bulk modulus, shear modulus, Young's modulus, anisotropic ratio, Kleinman parameters, Poisson's ratio, Lame's co-efficient, sound velocities for shear and longitudinal waves, and Debye temperature. We also predict the Cauchy pressure and B/G ratio in order to explore the ductile and brittle behaviors of these compounds. V C 2014 AIP Publishing LLC.

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Self-consistent determination of HubbardUfor explaining the anomalous magnetism of the Gd13cluster

Cited by 28 publications

References 55 publications

Gold-rich R₃Au₇Sn₃: establishing the interdependence between electronic features and physical properties

Gold-rich R₃Au₇Sn₃: establishing the interdependence between electronic features and physical properties

Revisited Stress-Dependent Curie-Temperature in BCC Iron: LSDA+U Cleansing of Magnon Ambiguities

Theoretical studies of strongly correlated rare-earth intermetallics RIn3 and RSn3 (R = Sm, Eu, and Gd)

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Self-consistent determination of HubbardUfor explaining the anomalous magnetism of the Gd13cluster

Cited by 28 publications

References 55 publications

Gold-rich R3Au7Sn3: establishing the interdependence between electronic features and physical properties

Gold-rich R3Au7Sn3: establishing the interdependence between electronic features and physical properties

Revisited Stress-Dependent Curie-Temperature in BCC Iron: LSDA+U Cleansing of Magnon Ambiguities

Theoretical studies of strongly correlated rare-earth intermetallics RIn3 and RSn3 (R = Sm, Eu, and Gd)

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Gold-rich R₃Au₇Sn₃: establishing the interdependence between electronic features and physical properties

Gold-rich R₃Au₇Sn₃: establishing the interdependence between electronic features and physical properties