Pressure effects on magnetic properties and electronic structure of EuB6 and GdB6

Grechnev, G. E.; Logosha, A. V.; Панфилов, А. С.; Shitsevalova, N. Yu.

doi:10.1016/j.jallcom.2011.08.068

Cited by 12 publications

(11 citation statements)

References 31 publications

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“…The boron octahedron is constructed by 6 B atoms and 12 B-B covalentbonds and the B 6 octahedron is located at the center of a cubic Gd lattice. We find that both the PBE calculated volume (69.53 Å 3 ) and bulk modulus (169 GPa) agree very well with the experimental values of 69.58 Å 3 and ~170 GPa[32]. Figure1bshows total and projected the densities of states (PDOS) form PBE and HSE methods, where partially-filled 4f orbitals are observed indicating the trivalent nature of Gd 3+…”

supporting

confidence: 71%

“…Similar to the electronic structures, the lattice parameters are sensitive to the magnetic order, though weakly so. This is shown in [41] 170 [32] In order to further study magnetoelastic distortions we combined our DFT results with the AMPLIMODES [42] analysis. We show the detailed distortion modes in Figure 4 and list their normalized magnitudes in Table S2.…”

Section: Norm Factormentioning

confidence: 99%

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Interplay of electronic, magnetic, and structural properties of GdB6 from first principles

Jia

Yang

et al. 2019

Phys. Rev. B

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Gadolinium hexaboride (GdB 6 ) is a well known field emitter material that has been investigated for more than three decades. We perform a systematical density-functional theory (DFT) study of GdB 6 by using the generalized-gradient approximation and considering the electron interaction parameter U. The basic structural and electronic properties are carefully revised, as well as a strong U-value dependence in determining the antiferromagnetic (AFM) magnetic structures of Gd 4f electronic states. We found a small U (0~3eV) showing the most consistent experimental ground-state properties, which gives rise to a magnetic structure with a ground state of C-AFM and a second stable E-AFM. Moreover, we find the distortion modes of boron octahedron play an important role in the interaction between spin and lattice structures in this system. These results will deepen our understanding of the boron-based correlated rare earth compounds.

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supporting

confidence: 71%

Section: Norm Factormentioning

confidence: 99%

Interplay of electronic, magnetic, and structural properties of GdB6 from first principles

Jia

Yang

et al. 2019

Phys. Rev. B

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“…Pressure is a powerful probe of structure–property relationships in solid-state materials and has come under special attention due to reports of high-temperature superconductivity in metal hydrides. − Metal hexaborides MB 6 have been synthesized for multiple s-block and f-block metals, and display varied electron transport properties: superconductivity (YB 6 ), topological Kondo insulation (SmB 6 ), , and complex magnetism (CeB 6 , EuB 6 ). , High-pressure experiments, in conjunction with electronic structure calculations, have been used to study magnetism in EuB 6 and GdB 6 , and metal–insulator transitions in SmB 6 and YB 6 . Structural transformations under pressure have also been studied experimentally and theoretically, particularly for s-block hexaborides. − To understand the relationships between structure and transport properties, it is important to understand the morphological changes of metal hexaborides under pressure.…”

Section: Introductionmentioning

confidence: 99%

Electron Counting and High-Pressure Phase Transformations in Metal Hexaborides

Morgan

Alexandrova

2022

Inorg. Chem.

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Pressure-induced structural transitions of the alkaline earth hexaborides, CaB6, SrB6, and BaB6, are studied theoretically using electron counting rules and density functional theory calculations. We demonstrate the applicability of gas-phase borane electron counting methods to solid-state metal borides under pressure and validate the assumptions of the rules by density functional theory (DFT) calculations. All three compounds share ambient-pressure and high-pressure structures, but BaB6 differs from CaB6 and SrB6 at intermediate pressures. The unique BaB6 phase is shown to break electron counting rules, while all other phases obey them. This anomaly is resolved by DFT, which reveals B–Ba covalency and unusual B–B π bonding under pressure. The relationships between structure and bonding can help us to understand the exotic behavior of lanthanide hexaborides and design new borides with desirable properties. Developing electron counting procedures for solids will enhance materials discovery efforts with chemical intuition.

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“…[14][15][16][17] Metal hexaborides MB 6 have been synthesized for multiple s-block and f -block metals, and display varied electron transport properties: superconductivity (YB 6 ), 18 topological Kondo insulation (SmB 6 ), 13,19 and complex magnetism (CeB 6 , EuB 6 ). 20,21 Highpressure experiments, in conjunction with electronic structure calculations, have been used to study magnetism in EuB 6 and GdB 6 , 22 and metal-insulator transitions in SmB 6 and YB 6 . 23 Structural transformations under pressure have also been studied experimentally and theoretically, particularly for s-block hexaborides.…”

Section: Introductionmentioning

confidence: 99%

Electron counting and high pressure phase transformations in metal hexaborides

Morgan

Alexandrova

2022

Preprint

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Pressure-induced structural transitions of the alkaline earth hexaborides, CaB6, SrB6, and BaB6, are studied theoretically using electron counting rules and density functional theory calculations. We demonstrate the applicability of gas-phase borane electron counting methods to solid-state metal borides and validate the assumptions of the rules by DFT calculations. All three compounds share ambient-pressure and high-pressure structures, but BaB6 differs from CaB6 and SrB6 at intermediate pressures. The unique BaB6 phase is shown to break electron counting rules, while all other phases obey them. This anomaly is resolved by DFT, which reveals B-Ba covalency and unusual B-B π bonding under pressure. The relationships between structure and bonding might help understanding properties of variety of borides, including the exotic behaviour of lanthanide hexaborides, and design new borides with desirable properties. Developing electron counting procedures for solids will enhance materials discovery efforts with chemical intuition.

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Pressure effects on magnetic properties and electronic structure of EuB6 and GdB6

Cited by 12 publications

References 31 publications

Interplay of electronic, magnetic, and structural properties of GdB6 from first principles

Interplay of electronic, magnetic, and structural properties of GdB6 from first principles

Electron Counting and High-Pressure Phase Transformations in Metal Hexaborides

Electron counting and high pressure phase transformations in metal hexaborides

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