Electron momentum distribution of icosahedral<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msub><mml:mrow><mml:mi mathvariant="normal">Cd</mml:mi></mml:mrow><mml:mrow><mml:mn>84</mml:mn></mml:mrow></mml:msub></mml:mrow><mml:mrow><mml:msub><mml:mrow><mml:mi mathvariant="normal">Yb</mml:mi></mml:mrow><mml:mrow><mml:mn>16</mml:mn></mml:mrow></mml:msub></mml:mrow></mml:math>studied by Compton scattering

Okada, Junpei; Watanabe, Yasuhiro; Nanao, Susumu; Tamura, Ryuji; Takeuchi, Shin; Yokoyama, Yoshihiko; Hiraoka, Nozomu; Itou, M.; Sakurai, Y.

doi:10.1103/physrevb.68.132204

Cited by 7 publications

(6 citation statements)

References 20 publications

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“…5,6 In recent years, this technique has been applied to the study of many "disordered" systems; [7][8][9][10][11] nevertheless, its main field of application still remains that of crystalline compounds, whose intrinsic anisotropy constitutes a source of additional information. [12][13][14][15][16][17] The importance of comparing accurate experimental and theoretical EMDs is clear from the above: this is precisely the aim of this study, which concerns the prototypical case of crystalline silicon.…”

Section: Introductionmentioning

confidence: 99%

Pressure-induced transitions in solid nitrogen: Role of dispersive interactions

et al. 2011

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Availability: This is the author's manuscriptCompton profiles of crystalline silicon with a high statistical accuracy and high-resolution (0.11 a.u. in full width at half-maximum) are measured along the three main crystallographic directions and are compared to the predictions of ab initio simulations performed at different levels of theory, within and beyond one-electron approximations. The analysis of the Fourier transform of the Compton profiles reveals the failure of the density matrix extracted from single-determinantal models in reproducing some fine features of the electron momentum density of crystalline materials that can be attributed to the instantaneous Coulomb correlation of the electronic motions. The use of a post-Hartree-Fock periodic scheme allows such features to be satisfactorily reproduced.

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Section: Introductionmentioning

confidence: 99%

Pressure-induced transitions in solid nitrogen: Role of dispersive interactions

et al. 2011

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“…During the last decade, this technique has been applied to the study of many kinds of "disordered" systems like liquid water, 4-6 warm dense matter, 7 quasicrystals, 8 salt solutions, 9 etc. Yet, its main field of application still remains that of crystalline compounds, whose intrinsic anisotropy is a source of additional information: the directional Compton profiles ͑CP͒ of perovskites, 10 layered manganites, 11 NH 4 F, 12 and molecular crystals like hexagonal ice, 13,14 methane hydrate, 15 urea, 16 etc.…”

Section: Introductionmentioning

confidence: 99%

MP2 versus density-functional theory study of the Compton profiles of crystalline urea

et al. 2010

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The Compton profiles ͑CP͒ of crystalline urea are computed ab initio at different levels of theory and compared with accurate experimental measurements. The CRYSTAL program is used in order to collect the Hartree-Fock ͑HF͒ and density-functional theory ͑DFT͒ results, while the new CRYSCOR code is adopted for the calculation of the MP2 correction to the HF density matrix. It is demonstrated that the role of electron correlation ͑Fermi and Coulomb͒ is crucial in predicting the correct CPs; DFT is shown to provide results in partial disagreement with the experiment, at variance with the HF/MP2 treatment that correctly predicts the CP anisotropies of urea. We demonstrate that the global effect of dynamic electron correlation is the reduction of the anisotropy of the electronic momentum distribution within the crystal.

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“…Several experimental investigations pointed out that the pseudogap originates most likely due to the Hume-Rothery mechanism, whereas the sp-d hybridization further enhances the formation of pseudogap. 23,24 On the other hand, at low temperatures ͑well below the Debye temperature D ͒, the deviation from the linear behavior of thermopower has been attributed to the electron-phonon mass enhancement effects. [25][26][27][28] Further, QCs exhibit low thermal conductivity ͑T͒ because of their phonon scattering due to both the inherent disorder in structure and the scattering on heavy ions.…”

Section: Introductionmentioning

confidence: 99%

Transport properties of Ti-Zr-Ni quasicrystalline and glassy alloys

Kuo

Kaurav

Syu

et al. 2008

Journal of Applied Physics

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We report on measurements of the temperature dependence of the electrical resistivity ͑͒, thermopower ͑S͒, and thermal conductivity ͑͒ of Ti-Zr-Ni alloys between 10 and 300 K. A series of Ti-Zr-Ni quasicrystals ͑QCs͒ Ti 40 Zr 40 Ni 20 , Ti 45 Zr 35 Ni 20 , and Ti 50 Zr 30 Ni 20 and metallic glasses Ti 35 Zr 45 Ni 20 and Ti 40 Zr 40 Ni 20 was prepared to systematically study the compositional and structural dependences of their transport properties. The resistivity of all these alloys was found to be very weakly temperature dependent with a negative temperature coefficient of resistance. Further, the observed increase in electrical resistivity with increasing Ti/Zr ratio is most likely due to the increase in disorder. The S / T against temperature curves exhibited a maximum between 20 and 50 K and a noticeable deviation from the expected linear behavior in S͑T͒ at higher temperatures. Such observations in the thermopower of QCs have been attributed to the electron-phonon enhancement and phonon drag effect. The measured thermal conductivities were analyzed by separating the electronic and phonon contributions that provide a reasonable explanation for plateau-type feature in ͑T͒ of QCs. Our present results suggest that the transport properties of glassy phase are influenced by the same mechanisms as those of quasicrystalline phase.

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Electron momentum distribution of icosahedralCd84Yb16studied by Compton scattering

Cited by 7 publications

References 20 publications

Pressure-induced transitions in solid nitrogen: Role of dispersive interactions

Pressure-induced transitions in solid nitrogen: Role of dispersive interactions

MP2 versus density-functional theory study of the Compton profiles of crystalline urea

Transport properties of Ti-Zr-Ni quasicrystalline and glassy alloys

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