Structural, electronic, and magnetic properties of the europium chalcogenides: A hybrid-functional DFT study

Schlipf, Martin; Betzinger, Markus; Friedrich, Christoph; Blügel, Stefan

doi:10.1103/physrevb.88.094433

Cited by 20 publications

(13 citation statements)

References 52 publications

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“…At variance, the low m Ã e of EuO (0.4 m 0 ) is remarkable in that the ferromagnetism arises from an indirect exchange between the localised Eu-4f electrons in the valence and the delocalised 5d/6s electrons in the conduction band. 33,42 The presence of a non-zero total magnetisation in the 0 K DFT computation with an initial ferromagnetic ordering does not imply that the ground state is necessarily ferromagnetic and that this ferromagnetic configuration is sustained at high temperature. We thereby estimate the magnetic ordering of the~1000 compounds by comparing the total energies of the ferromagnetic ground state to the antiferromagnetic (AFM) or ferrimagnetic (FiM) one.…”

Section: Resultsmentioning

confidence: 99%

High-throughput computational discovery of In2Mn2O7 as a high Curie temperature ferromagnetic semiconductor for spintronics

et al. 2019

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Materials combining strong ferromagnetism and good semiconducting properties are highly desirable for spintronic applications (e.g., in spin-filtering devices). In this work, we conduct a search for concentrated ferromagnetic semiconductors through highthroughput computational screening. Our screening reveals the limited availability of semiconductors combining ferromagnetism and a low effective mass. We identify the manganese pyrochlore oxide In 2 Mn 2 O 7 as especially promising for spin transport as it combines low electron effective mass (0.29 m 0), a large exchange splitting of the conduction band (1.1 eV), stability in air, and a Curie temperature (about 130 K) among the highest of concentrated ferromagnetic semiconductors. We rationalise the high performance of In 2 Mn 2 O 7 by the unique combination of a pyrochlore lattice favouring ferromagnetism with an adequate alignment of O-2p, Mn-3d, and In-5s forming a dispersive conduction band while enhancing the Curie temperature.

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Section: Resultsmentioning

confidence: 99%

High-throughput computational discovery of In2Mn2O7 as a high Curie temperature ferromagnetic semiconductor for spintronics

et al. 2019

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“…It is well known that the local (local density approximation) or semi-local (generalized gradient approximation) approximations for the electronic exchange and correlation fail to cancel the self-interaction error 41 . On the other hand, with the correction of the SIE, hybrid function scheme had been shown are superior to the LDA and GGA in description of not only the lattice structure but also the electronic and magnetic properties 42 43 44 45 46 . Thus in this work, we apply the hybrid function of HSE06 45 46 to investigate the electronic band structure and magnetic properties of phosphorene nanoribbons.…”

Section: Methodsmentioning

confidence: 99%

Unexpected Magnetic Semiconductor Behavior in Zigzag Phosphorene Nanoribbons Driven by Half-Filled One Dimensional Band

Liu

et al. 2015

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Phosphorene, as a novel two-dimensional material, has attracted a great interest due to its novel electronic structure. The pursuit of controlled magnetism in Phosphorene in particular has been persisting goal in this area. In this paper, an antiferromagnetic insulating state has been found in the zigzag phosphorene nanoribbons (ZPNRs) from the comprehensive density functional theory calculations. Comparing with other one-dimensional systems, the magnetism in ZPNRs display several surprising characteristics: (i) the magnetic moments are antiparallel arranged at each zigzag edge; (ii) the magnetism is quite stable in energy (about 29 meV/magnetic-ion) and the band gap is big (about 0.7 eV); (iii) the electronic and magnetic properties is almost independent on the width of nanoribbons; (iv) a moderate compressive strain will induce a magnetic to nonmagnetic as well as semiconductor to metal transition. All of these phenomena arise naturally due to one unique mechanism, namely the electronic instability induced by the half-filled one-dimensional bands which cross the Fermi level at around π/2a. The unusual electronic and magnetic properties in ZPNRs endow them possible potential for the applications in nanoelectronic devices.

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“…The 7 valence bands closest to the Fermi level are formed by the f states of Eu. The p states of Te are found in a separate manifold below the Eu-4f derived bands [42][43][44] . The vanishing gap can be attributed to the overlap between bands dominated by the 4f and 5d states of Eu.…”

Section: Transition Metal Oxide: Niomentioning

confidence: 99%

Machine learning the Hubbard U parameter in DFT+U using Bayesian optimization

et al. 2020

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Within density functional theory (DFT), adding a Hubbard U correction can mitigate some of the deficiencies of local and semi-local exchange-correlation functionals, while maintaining computational efficiency. However, the accuracy of DFT+U largely depends on the chosen Hubbard U values. We propose an approach to determining the optimal U parameters for a given material by machine learning. The Bayesian optimization (BO) algorithm is used with an objective function formulated to reproduce the band structures produced by more accurate hybrid functionals. This approach is demonstrated for transition metal oxides, europium chalcogenides, and narrow-gap semiconductors. The band structures obtained using the BO U values are in agreement with hybrid functional results. Additionally, comparison to the linear response (LR) approach to determining U demonstrates that the BO method is superior.

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Structural, electronic, and magnetic properties of the europium chalcogenides: A hybrid-functional DFT study

Cited by 20 publications

References 52 publications

High-throughput computational discovery of In2Mn2O7 as a high Curie temperature ferromagnetic semiconductor for spintronics

High-throughput computational discovery of In2Mn2O7 as a high Curie temperature ferromagnetic semiconductor for spintronics

Unexpected Magnetic Semiconductor Behavior in Zigzag Phosphorene Nanoribbons Driven by Half-Filled One Dimensional Band

Machine learning the Hubbard U parameter in DFT+U using Bayesian optimization

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