Magnetic structures of hcp bulk gadolinium

Heinemann, Martina; Temmerman, W. M.

doi:10.1103/physrevb.49.4348

Cited by 44 publications

(34 citation statements)

References 23 publications

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“…45,46 These approaches are somewhat controversial 34,45,46 because the 4 f levels overlap with valence and conduction states, and the band character of the 4 f electrons is widely recognized. [47][48][49] For the purposes of this work, the treatment beyond the core-like description of the 4 f electrons is necessary and is provided by the LSDAϩU method 7,37,38 which can be viewed as a self-consistent generalization of the periodic Anderson Hamiltonian. 50 In the case of ErAs, this approach describes a narrow 4 f band with strong Coulomb correlations that can hybridize with broad bands ͑e.g., Er 5d, As 4 p), in which explicit Coulomb correlations are treated within the LSDA.…”

Section: Theoretical Methodologymentioning

confidence: 99%

Electronic structure of ErAs(100)

et al. 2003

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The experimental band structure of the rare-earth pnictide erbium arsenide ͑ErAs͒, grown epitaxially on GaAs͑100͒, has been mapped out using photoelectron spectroscopy and inverse photoemission spectroscopy. The electronic structure is dominated by bulk bands qualitatively consistent with the calculated band structure. A number of additional nondispersing 4 f multiplet levels can be identified in the valence-band structure as well as at least one surface resonance band. From symmetry selection rules, photoemission provides strong evidence that the ⌬ 5 ͑or e͒ symmetry bands are a consequence of hybridization between Er and As, while the ⌬ 1 ͑or a 1 ) symmetry bands have possible contributions from nonbonding or antibonding states from Er ͑and/or As͒.

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Section: Theoretical Methodologymentioning

confidence: 99%

Electronic structure of ErAs(100)

et al. 2003

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“…For example, contradictory to experimental observation, calculations using the localized spin density approximation (LSDA) predict bulk hcp Gd to have an AFM ground state. 39,40 A stable FM solution can be obtained by implementing the LSDAþU method to the localized Gd 4f states. 41 Similarly, considering the on-site Coulomb interaction U for the Zn 3d sates can influence the bonding mechanism 31 and bandgap in ZnO.…”

Section: Magnetismmentioning

confidence: 99%

Ab initio investigation on the magnetic ordering in Gd doped ZnO

Bantounas

Goumri‐Said

Kanoun

et al. 2011

Journal of Applied Physics

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The current study investigates the magnetic properties of the GdxZn1-xO, with x=0.0625 and 0.0185, doped semiconductor using the full potential (linearized) augmented plane wave plus local orbital method. We show that in contrast to the findings of Shi et al. [J. Appl. Phys. 106, 023910 (2009)], the implementation of the Hubbard U parameter to the Gd f states favors an antiferromagnetic phase in both wurtzite GdO and GdxZn1-xO. Spin polarized calculations on GdxZn1-xO indicate that, even if a ferromagnetic ground state were favored, the magnetic influence of Gd in a perfect ZnO wurtzite lattice is highly localized and limited to the first three nearest neighboring O atoms. Increasing the supercell size and thus diluting the concentration of Gd within the ZnO matrix does not show any changes in the net magnetic moment between these three O atoms nor in the remaining lattice sites, indicating that sizing effects do not influence the range of matrix polarization. We conclude that the localized Gd induced polarization can not account for long range magnetic ordering in a defect-free ZnO wurtzite lattice.

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“…58͒ were undertaken. Such corrections might be essential for correct evaluations of total energy and ground ͑ferromagnetic͒ state, 39 and are beyond the scope of present study as well as are believed to be unimportant to these band structure calculations.…”

Section: Theoretical Methodologymentioning

confidence: 99%

“…[30][31][32] A great interest in the behavior of the surface and bulk band structure of gadolinium has provoked a number of theoretical investigations of the Gd͑0001͒ surface using various calculational techniques and approximations for exchange-correlation potential. [33][34][35][36][37][38][39][40][41][42][43][44][45] Nevertheless, mostly due to biased treatment of 4 f electrons, the calculations ͑despite the diversity of approaches͒ have exhibited only limited agreement with experiment. In particular, to date, there is no convincing explanation for the spectral features observed for strained Gd͑0001͒ surface, while for unstrained surface only a qualitative agreement, at best, with angle-resolved photoemission ͑ARPES͒ data has been achieved.…”

Section: Introductionmentioning

confidence: 99%

Band structure of strained Gd(0001) films

2002

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The electronic structure of strained and unstrained Gd͑0001͒ surfaces has been studied both theoretically and experimentally with spin-polarized photoemission spectroscopy and spin-polarized inverse photoemission spectroscopy. Good agreement between calculated surface bands and surface-induced features of the spectra provides the basis for a more detailed explanation of the origin of the spin-polarized bands than was previously possible. It has been found that observed relaxation of the expansively strained in-plane crystal lattice constant, of Gd͑0001͒ on Mo͑112͒, significantly affects the electronic structure of the surface.

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Magnetic structures of hcp bulk gadolinium

Cited by 44 publications

References 23 publications

Electronic structure of ErAs(100)

Electronic structure of ErAs(100)

Ab initio investigation on the magnetic ordering in Gd doped ZnO

Band structure of strained Gd(0001) films

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