Theoretical study of electron-phonon interaction in<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msub><mml:mrow><mml:mi mathvariant="normal">ZrB</mml:mi></mml:mrow><mml:mrow><mml:mn>2</mml:mn></mml:mrow></mml:msub></mml:mrow></mml:math>and<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msub><mml:mrow><mml:mi mathvariant="normal">TaB</mml:mi></mml:mrow><mml:mrow><mml:mn>2</mml:mn></mml:mrow></mml:msub></mml:mrow></mml:math>

Singh, Prabhakar P.

doi:10.1103/physrevb.69.094519

Cited by 10 publications

(1 citation statement)

References 16 publications

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“…Transition metal based diborides, isostructural to the AlB 2 -type structure ͑space group P6 / mmm͒, have thus refocused interest. [2][3][4][5][6][7][8] Among these diborides, some systems have been observed to exhibit superconducting behavior with very low transition temperature ͑T c ͒, while a substantial T c enhancement has been achieved as deviating from ideal stoichiometry. The titled compound NbB 2 is a material of this prototype.…”

Section: Introductionmentioning

confidence: 99%

NMR and Seebeck coefficient studies of the electronic band structure in Nb1−xB2

Lue

Kuo

2008

Journal of Applied Physics

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With the aim of providing experimental information for the Nb deficiency enhanced superconducting temperature (TC) in the Nb1−xB2 samples, we carried out a study on Nb1−xB2 (x=0, 0.13, 0.20, and 0.26) by means of nuclear magnetic resonance (NMR) and Seebeck coefficient (S) measurements. From the N93b NMR spin-lattice relaxation rates, we can deduce the Nb 4d partial Fermi level density of states (DOS) Nd(EF) for each individual composition. The result indicates that Nb0.74B2 and Nb0.80B2 possess large Nd(EF) while the lowest one appears in Nb0.87B2. The Seebeck coefficient also shows smaller absolute values in Nb0.74B2 and Nb0.80B2, associated with higher Fermi level DOS in both compounds. Interestingly, the temperature variation in S exhibits a broad minimum in Nb0.87B2, which is attributed to the presence of a pseudogap near the Fermi level. These observations were found to be in good agreement with the prediction from band structure calculations based on the appearance of the Nb vacancies in Nb1−xB2. In addition, the present study clearly reveals that the observed Tc enhancement by Nb deficiency has no direct relevance to their electronic Fermi level DOS.

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Section: Introductionmentioning

confidence: 99%

NMR and Seebeck coefficient studies of the electronic band structure in Nb1−xB2

Lue

Kuo

2008

Journal of Applied Physics

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First‐Principles Investigation on the Structural, Mechanical, and Bonding Properties of ZrB₂ Under Different Pressures

Kang,

Guo,

Jin

et al. 2024

Physica Status Solidi (b)

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The crystal structures of zirconium diboride have been thoroughly explored up to 200 GPa by applying the particle‐swarm optimization technique in company with first‐principles calculations. The hexagonal ZrB2 with space group of P6/mmm is always stable in the pressure region of 0–200 GPa. Structurally, this structure consists of the intriguing regular ZrB12 hexagonal column and the planar hexagonal B ring unit. In addition, the stable AlB2–ZrB2 configuration is mechanically and dynamically stable as confirmed by the respective calculations of elastic constants and phonon dispersion curves. The hardness values exhibit a shrinking variation upon further compression, which mainly originates from the decreasing brittleness and degree of the directionality of the covalent bonds with the growing pressure. Interestingly, the analyses of the Poisson's ratio, density of states, electron location function and Bader charge substantiate that a combination of covalent and ionic characters exists in the AlB2–ZrB2 crystalline with the formidable covalent interaction in the BB bonds, and partially covalent and partially ionic interactions in the ZrB bonds. The hardness value for this phase unexpectedly reaches 45.41 GPa under ambient pressure, higher than the lower limit of superhard materials.

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Data-Guided Feature Identification for Predicting Specific Heat of Multicomponent Alloys

Roy

Santodonato

et al. 2022

JOM

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Theoretical study of electron-phonon interaction inZrB2andTaB2

Cited by 10 publications

References 16 publications

NMR and Seebeck coefficient studies of the electronic band structure in Nb1−xB2

NMR and Seebeck coefficient studies of the electronic band structure in Nb1−xB2

First‐Principles Investigation on the Structural, Mechanical, and Bonding Properties of ZrB₂ Under Different Pressures

Data-Guided Feature Identification for Predicting Specific Heat of Multicomponent Alloys

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Theoretical study of electron-phonon interaction inZrB2andTaB2

Cited by 10 publications

References 16 publications

NMR and Seebeck coefficient studies of the electronic band structure in Nb1−xB2

NMR and Seebeck coefficient studies of the electronic band structure in Nb1−xB2

First‐Principles Investigation on the Structural, Mechanical, and Bonding Properties of ZrB2 Under Different Pressures

Data-Guided Feature Identification for Predicting Specific Heat of Multicomponent Alloys

Contact Info

Product

Resources

About

First‐Principles Investigation on the Structural, Mechanical, and Bonding Properties of ZrB₂ Under Different Pressures