Raman scattering in the intermetallic compounds AuAl2, AuGa2 and AuIn2

Brya, W. J.

doi:10.1016/0038-1098(71)90647-8

Cited by 17 publications

(20 citation statements)

References 13 publications

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“…We calculate two optical modes with energies 231 cm −1 and 268 cm −1 at the zone center. The highest one is in excellent agreement with the Raman scattering value of 267 cm −1 [8]. Fig.…”

Section: Dynamical Propertiessupporting

confidence: 87%

“…Our calculated electronic band structure is in good agreement with experimental results. The highest zone-center optical phonon mode compares very well with Raman scattering data [7,8]. Finally, we present schematic egiendisplacements of vectors representating selected phonon modes at the symmetry points.…”

mentioning

confidence: 79%

“…To the best of our knowledge, vibrational properties of this material have not been studied by using ab initio pseudopotential method. Only Raman-scattering experiment technique [7,8] has been used to measure the highest zone-center phonon frequency. In this paper, we report the electronic band structure, phonon dispersion curves and density of states of AuAl 2 .…”

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confidence: 99%

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First‐principles study of electronic and dynamical properties of AuAl ₂

Tütüncü¹,

Altuntaş²,

Srivastava³

et al. 2004

phys. stat. sol. (c)

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We present an ab initio pseudopotential study within the local density functional approximation of the structural and electronic properties of AuAl2. The calculated lattice constant and electronic structure are in good agreement with recent experimental results. Using the density-functional perturbation theory, the phonon spectrum and density of states for this material are calculated. The highest optical phonon mode compares very well with a Raman scattering data at the zone-center. We also analize the atomic displacement patterns of selected acoustic and optical phonon mode at the symmetry points. IntroductionOver the past few years, binary intermetallic compounds that crystallize in the cubic fluorite structure (CaF 2 ) have received considerable attention, due to their fundamental and technological importance. Many of these compounds have been demonstrated to be superconducting at low temperatures [1]. Moreover, they can be used to study the transition-metal 5 d bands, since group-III elements affect only s-p states to the valance band. In particular, AuAl 2 is an excellent choice for selective solar absorber [2]. Several attempts have been made to investigate the structural and electronic properties of AuAl 2 . On the experimental side, the electronic structure of this material has been obtained by X-ray [3] and ultraviolet [4] photoemission spectroscopic experiments, optical reflectivity measurements [5], and angle-resolved photoemission spectroscopic (ARPES) [6]. Besides these experimental studies, all-electron full-potential linear augmented-plane-wave method [6] has been used to calculate the electronic structure of AuAl 2 .A wide variety of physical properties of solids depend on their phonon properties: specific heats, thermal expansion, and heat conduction; the electron-phonon interaction plays an important role in the resistivity of metals and superconductivity. To the best of our knowledge, vibrational properties of this material have not been studied by using ab initio pseudopotential method. Only Raman-scattering experiment technique [7,8] has been used to measure the highest zone-center phonon frequency. In this paper, we report the electronic band structure, phonon dispersion curves and density of states of AuAl 2 . The band structure is obtained from the application of the plane-wave pseudopotential method, within the local density approximation. These results are used, within a linear-response approach, to calculate the phonon dispersion curves and the density-of-states. Our calculated electronic band structure is in good agreement with experimental results. The highest zone-center optical phonon mode compares very well with Raman scattering data [7,8]. Finally, we present schematic egiendisplacements of vectors representating selected phonon modes at the symmetry points.

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Section: Dynamical Propertiessupporting

confidence: 87%

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confidence: 79%

mentioning

confidence: 99%

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First‐principles study of electronic and dynamical properties of AuAl ₂

Tütüncü¹,

Altuntaş²,

Srivastava³

et al. 2004

phys. stat. sol. (c)

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show abstract

“…To elucidate the nature of the bonding and other thermal properties in intermetallic compounds, the lattice dynamics of AuX 2 has been investigated by using a de Launey angular force (DAF) constant model [15]. In DAF model, the relative displacement of the reference atom and one of the neighbors is considered.…”

Section: Crystal Structure and Methodologymentioning

confidence: 99%

“…Raman-scattering experiment and infrared techniques have been used to measure the zone center phonon modes of AuGa 2 and AuIn 2 [15]. On the theoretical side Sinha and Kim [16] have studied phonons in AuGa 2 and PtGa 2 while not much attention has been paid to the lattice dynamical studies of AuX 2 .…”

Section: Introductionmentioning

confidence: 99%