Electronic structure of rare-earth pnictides

Petukhov, A. G.; Lambrecht, Walter R. L.; Segall, B.

doi:10.1103/physrevb.53.4324

Cited by 139 publications

(104 citation statements)

References 47 publications

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“…[18,20,26]. The bulk and magnetic properties calculated within this approach, as well as the Fermi surfaces of Gd, Tb [20], and ErAs [21] appeared to be in agreement with experimental data. Actually, the standard rare-earth model [19] is employed in this work in the limit of large Hubbard repulsion U within the ab initio LSDA scheme [22] for the exchange-correlation effects.…”

Section: Details Of Calculationssupporting

confidence: 72%

“…The results of ab initio calculations (see, e.g., Refs. [2,3,[18][19][20][21]) together with a wealth of experimental data (including bulk and FS properties) provide solid evidence that within the local spin-density approximation (LSDA) [22] a strict band treatment of the 4f states is inadequate for heavy rare earths. The f shell is not filled, and the 4f bands, which act as a sink for electrons, would always cut the Fermi level E F leading to absurd values of the specific heat coefficients [19] and wrong 4f occupancies, close to the divalent (i.e., atomic) configuration [23].…”

Section: Details Of Calculationsmentioning

confidence: 99%

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Pressure effect on the Fermi surface and electronic structure of LuGa3 and TmGa3

Pluzhnikov

Grechnev

Czopnik

et al. 2005

Low Temperature Physics

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The Fermi surfaces and cyclotron masses of LuGa 3 and TmGa 3 compounds are studied by means of the de Haas-van Alphen effect technique under pressure. The highly anisotropic pressure dependences of the de Haas-van Alphen frequencies and cyclotron masses have been observed in both compounds. Concurrently, the ab initio calculations of the volume-dependent band structures have been carried out for these compounds, including ferromagnetic configuration phase of TmGa 3 , by employing a relativistic version of the full-potential linear muffin-tin orbital method within the local spin-density approximation. The experimental data have been analysed on the basis of the calculated volume-dependent band structures and compared with the corresponding pressure effects in the isostructural compound ErGa 3 .

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Section: Details Of Calculationssupporting

confidence: 72%

Section: Details Of Calculationsmentioning

confidence: 99%

Pressure effect on the Fermi surface and electronic structure of LuGa3 and TmGa3

Pluzhnikov

Grechnev

Czopnik

et al. 2005

Low Temperature Physics

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“…[3][4][5][6][7]14 Moreover, the temperature-dependent magnetoresistance measurements of ErAs, a well-studied compound from the RE-As group, shows a semimetallic character for ErAs with a relatively low density of electrons and holes, ∼2-4 × 10 20 cm −3 extracted at 1.4 K. 4 Further studies on the charge transport properties and the energy band diagrams of some of the RE-As alloys such as Sc x Er 1-x As, suggest that the semimetallic character of the binaries is preserved in the ternary alloys. 8,9 This combination of semimetallic properties and the state-of-the-art crystal and film growth on III-V substrates, in addition to the potential of fabricating novel quantum-well systems based on semimetal-semiconductor heterostructures, has given rise to various applications including transparent contacts for optical applications, 10 non-linear terahertz electronics and resonant tunneling hot electron transistors, 11,12 and plasmonic structures.…”

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confidence: 99%

“…[1][2][3][4][5][6][7][8][9][10][11][12][13][14] The RE compounds are especially interesting because their lattice constants are compatible with a variety of III-V substrates, allowing for the growth of high-quality single crystalline material by molecular beam epitaxy (MBE).…”

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confidence: 99%

Temperature dependence of the electrical resistivity of LaxLu1-xAs

et al. 2013

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We investigate the temperature-dependent resistivity of single-crystalline films of LaxLu1-xAs over the 5–300 K range. The resistivity was separated into lattice, carrier and impurity scattering regions. The effect of impurity scattering is significant below 20 K, while carrier scattering dominates at 20–80 K and lattice scattering dominates above 80 K. All scattering regions show strong dependence on the La content of the films. While the resistivity of 600 nm LuAs films agree well with the reported bulk resistivity values, 3 nm films possessed significantly higher resistivity, suggesting that interfacial roughness significantly impacts the scattering of carriers at the nanoscale limit

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“…Therefore, those atoms bind to their neighboring ones through their outer (5d, 6s, and 6p) atomic valence states [11]. Earlier theoretical investigations generally considered the 4f electrons as core states, with constrained occupations [13] which were based on experimental results. State of the art methodologies, such as the one used here [14,15], now allow to treat the 4f electrons as valence states, with no constrained occupations, opening the possibility to model those systems more realistically.…”

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confidence: 99%

Lanthanide impurities in wide bandgap semiconductors: A possible roadmap for spintronic devices

Caroena

Machado

Justo

et al. 2013

Applied Physics Letters

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The electronic properties of lanthanide (from Eu to Tm) impurities in wurtzite gallium nitride and zinc oxide were investigated by first principles calculations, using an all electron methodology plus a Hubbard potential correction. The results indicated that the 4f-related energy levels remain outside the bandgap in both materials, in good agreement with a recent phenomenological model, based on experimental data. Additionally, zinc oxide doped with lanthanide impurities became an n-type material, showing a coupling between the 4f-related spin polarized states and the carriers.This coupling may generate spin polarized currents, which could lead to applications in spintronic devices. [2,3] devices. Rare earth lanthanide atoms exhibit partially filled 4f shells, and intra-4f electric dipole transitions are forbidden for the free ions. On the other hand, the respective transition probabilities increase considerably when the ions are placed in a crystal field, that splits the 4f-related energy levels, modifying the dipole selection rules and leading to luminescent centers [4].Although theoretical modeling has been used to investigate the properties of RE-related materials [5,6], several methodological challenges have hindered an appropriate description of the 4f-related states in crystalline environments, such as RE impurities in semiconductors.It is well documented that the density functional theory generally fails in describing highly correlated systems, such as the interactions in 4f-related electronic states. Such limitations could in part be overcome with the introduction of an on-site Hubbard U potential correction [7][8][9]. One of the major outcomes of this correction is a better description of the energy splitting between occupied and unoccupied 4f-related electronic levels. We have recently shown that this procedure provides a good description of the electronic structure of metallic RE crystals [10], when compared to available experimental data [11]. Here, we show that the same procedure is also appropriate to describe the trends on the 4f-related energy levels of RE impurities (from Eu to Tm), with respect to the bandgap, in wurtzite gallium nitride and zinc oxide crystals. The results were discussed in the context of a recent phenomenological model to determine the energy positions of 4f-related electronic systems in crystalline environments [12]. Our results also indicate that doping ZnO with lanthanide impurities leads to a ntype material, with a magnetic coupling between the 4f-related states and the carriers.This suggests that such systems could generate spin polarized carrier currents, allowing to envision potential applications in spintronic devices.In RE lanthanide atoms, the 4f states play a minor role on bonding, staying in an atomiclike configuration. Therefore, those atoms bind to their neighboring ones through their outer (5d, 6s, and 6p) atomic valence states [11]. Earlier theoretical investigations generally considered the 4f electrons as core states, with constrained occupations ...

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Electronic structure of rare-earth pnictides

Cited by 139 publications

References 47 publications

Pressure effect on the Fermi surface and electronic structure of LuGa3 and TmGa3

Pressure effect on the Fermi surface and electronic structure of LuGa3 and TmGa3

Temperature dependence of the electrical resistivity of LaxLu1-xAs

Lanthanide impurities in wide bandgap semiconductors: A possible roadmap for spintronic devices

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