Electronic structures of<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msub><mml:mrow><mml:mi mathvariant="normal">Na</mml:mi></mml:mrow><mml:mrow><mml:mn>8</mml:mn></mml:mrow></mml:msub></mml:mrow><mml:mrow><mml:msub><mml:mrow><mml:mi mathvariant="normal">Si</mml:mi></mml:mrow><mml:mrow><mml:mn>46</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 ma

Moriguchi, Koji; Yonemura, Masao; Shintani, Akira; Yamanaka, Shōji

doi:10.1103/physrevb.61.9859

Cited by 86 publications

(68 citation statements)

References 17 publications

Supporting

Mentioning

Contrasting

Unclassified

Order By: Relevance

“…The starting point for the analyses of the electronic structure of Na 2 Ba 6 Si 46 was calculations on an empty clathrate & 8 Si 46 [26][27][28]. We used a k-mesh of 12 Â 12 Â 12 in the full Brillouin zone (which gives 84 irreducible k-points).…”

Section: Electronic Structure Of Na 2 Ba 6 Si 46mentioning

confidence: 99%

Synthesis of the intermetallic clathrate Na₂Ba₆Si₄₆ by oxidation of Na₂BaSi₄ with HCl

Böhme¹,

Aydemir²,

Ormeci³

et al. 2007

Science and Technology of Advanced Materials

View full text Add to dashboard Cite

A new preparation route to the intermetallic clathrate-I compound Na 2 Ba 6 Si 46 is introduced, which allows one to make large amounts of product with standard laboratory equipment. The precursor Na 2 BaSi 4 is oxidized with gaseous HCl at 673 K to Na 2 Ba 6 Si 46 , NaCl and BaCl 2 . Full-profile refinement of the crystal structure from the X-ray powder diffraction data revealed a composition close to Na 2 Ba 6 Si 46 (Na 1.94(1) Ba 6.06(1) Si 46 , space group Pm3n, a ¼ 10.281(1) Å ). Differential scanning calorimetry showed an exothermic effect at 874 K, indicating that Na 2 Ba 6 Si 46 is metastable. The product was additionally characterized by scanning electron microscopy. The electronic structure of Na 2 Ba 6 Si 46 was investigated by a first-principles, all-electron full-potential method, predicting metallic conductivity. Na 2 Ba 6 Si 46 obtained by oxidation with HCl shows Pauli paramagnetism; no bulk superconductivity was found down to 1.8 K in a magnetic field of 20 Oe. r

show abstract

Section: Electronic Structure Of Na 2 Ba 6 Si 46mentioning

confidence: 99%

Synthesis of the intermetallic clathrate Na₂Ba₆Si₄₆ by oxidation of Na₂BaSi₄ with HCl

Böhme¹,

Aydemir²,

Ormeci³

et al. 2007

Science and Technology of Advanced Materials

View full text Add to dashboard Cite

show abstract

“…This is illustrated in Figure 4 [42], where a particularly sharp peak can be seen in the calculated density of states at the position of E F for Ba 8 Si 46 . It was noted in the original report [22,43] that a similar behavior may hold for Na 2 Ba 6 Si 46 .…”

Section: Rattler Atoms and Narrow Bandsmentioning

confidence: 82%

Superconductivity and Magnetism in Silicon and Germanium Clathrates

Ross

2009

Nanoscale Magnetic Materials and Applications

View full text Add to dashboard Cite

Clathrates are materials containing closed polyhedral cages stacked to form crystalline frameworks. With Si, Ge, and Sn atoms populating these frameworks, a wide variety of electronic and vibrational properties can be produced in these materials, by substitution upon framework sites or through incorporation of ions in cage-center positions. Commonly-formed structures include the type I, type II, and chiral clathrate types, whose properties will be described here. Ba 8 Si 46 with the type

show abstract

“…In particular, DFT studies within the local density approximation (Kohn and Sham, 1965) (LDA) predict (Moriguchi et al, 2000a;) that the Si-34 phase displays a "nearly-direct" band gap which is ∼ 0.7 eV larger than the one of bulk Si-2 diamond. Such a large band gap has been attributed to the presence of pentagons which frustrates the formation of completely bonding states between Si-3p orbitals at the top of the valence bands, thus reducing the p-band width.…”

Section: Silicon Clathratementioning

confidence: 99%

“…The space group, unit cell lattice parameters (a and c) in Å, carbon and silicon fractional coordinates (x, y, z), multiplicities and Wyckoff positions of the sites for selected clathrates I and II and sodalite. (Moriguchi et al, 2000a)). …”

Section: Endohedral Dopingmentioning

confidence: 99%

SiC Cage Like Based Materials

Mélinon¹

2011

Silicon Carbide - Materials, Processing and Applications in Electronic Devices

View full text Add to dashboard Cite

Electronic structures ofNa8Si46and

Cited by 86 publications

References 17 publications

Synthesis of the intermetallic clathrate Na₂Ba₆Si₄₆ by oxidation of Na₂BaSi₄ with HCl

Synthesis of the intermetallic clathrate Na₂Ba₆Si₄₆ by oxidation of Na₂BaSi₄ with HCl

Superconductivity and Magnetism in Silicon and Germanium Clathrates

SiC Cage Like Based Materials

Contact Info

Product

Resources

About

Electronic structures ofNa8Si46and

Cited by 86 publications

References 17 publications

Synthesis of the intermetallic clathrate Na2Ba6Si46 by oxidation of Na2BaSi4 with HCl

Synthesis of the intermetallic clathrate Na2Ba6Si46 by oxidation of Na2BaSi4 with HCl

Superconductivity and Magnetism in Silicon and Germanium Clathrates

SiC Cage Like Based Materials

Contact Info

Product

Resources

About

Synthesis of the intermetallic clathrate Na₂Ba₆Si₄₆ by oxidation of Na₂BaSi₄ with HCl

Synthesis of the intermetallic clathrate Na₂Ba₆Si₄₆ by oxidation of Na₂BaSi₄ with HCl