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Volumn 82, Issue 8, 2010, Pages

Undamped low-energy plasmon in AlH3 at high pressure

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EID: 77957554403     PISSN: 10980121     EISSN: 1550235X     Source Type: Journal    
DOI: 10.1103/PhysRevB.82.085113     Document Type: Article
Times cited : (6)

References (36)
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    • The density-response function of a many-electron system yields the electron density induced at a given point of space by an arbitrary (small) frequency-dependent external potential.
    • The density-response function of a many-electron system yields the electron density induced at a given point of space by an arbitrary (small) frequency-dependent external potential.
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    • Calculations with RKMAX=9, different muffin-tin radii for Al and H and samplings of the BZ of 16×16×16 and 20×20×20 show that our calculations are converged within the energy range considered.
    • Calculations with RKMAX = 9, different muffin-tin radii for Al and H and samplings of the BZ of 16 × 16 × 16 and 20 × 20 × 20 show that our calculations are converged within the energy range considered.
  • 28
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    • The response was obtained using the program package from WIEN2K "Excitonic effects in semiconductors" contributed by Peter Puschnig.
    • The response was obtained using the program package from WIEN2K "Excitonic effects in semiconductors" contributed by Peter Puschnig.
  • 29
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    • Crystal LFE arise because the microscopic electric field varies rapidly over the unit cell. As a result, the polarization due to an external perturbation will in general contain rapidly varying terms with wave vector q+G, which are described by the off-diagonal elements of the dielectric matrix (see Ref.).
    • Crystal LFE arise because the microscopic electric field varies rapidly over the unit cell. As a result, the polarization due to an external perturbation will in general contain rapidly varying terms with wave vector q + G, which are described by the off-diagonal elements of the dielectric matrix (see Ref.).
  • 30
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    • In order to compute the pseudoelectronic densities associated with various states, electronic properties were computed using DFT as implemented in the QUANTUM-ESPRESSO package (Ref.). The exchange correlation was treated using the GGA of Perdew, Burke, and Ernzerhof (Refs.). Ultrasoft pseudopotentials (Ref.) were used, where 3s and 3p states of aluminium were treated as valence. The plane-wave basis cutoff was set to 80 Ry. First Brillouin-zone integrations were performed as sums on a 16×16×16 Monkhorst-Pack (Ref.) k mesh, using a smearing parameter of 20 mRy. The band structure obtained in this fashion was indistinguishable from the band structure obtained using WIEN2K in the vicinity of the Fermi energy, thus providing a good consistency check of both methods.
    • In order to compute the pseudoelectronic densities associated with various states, electronic properties were computed using DFT as implemented in the QUANTUM-ESPRESSO package (Ref.). The exchange correlation was treated using the GGA of Perdew, Burke, and Ernzerhof (Refs.). Ultrasoft pseudopotentials (Ref.) were used, where 3 s and 3 p states of aluminium were treated as valence. The plane-wave basis cutoff was set to 80 Ry. First Brillouin-zone integrations were performed as sums on a 16 × 16 × 16 Monkhorst-Pack (Ref.) k mesh, using a smearing parameter of 20 mRy. The band structure obtained in this fashion was indistinguishable from the band structure obtained using WIEN2K in the vicinity of the Fermi energy, thus providing a good consistency check of both methods.
  • 31
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    • Raman and visible absorption spectra of AlH3 have been reported only very recently for pressures up to 50 GPa. See Ref..
    • Raman and visible absorption spectra of AlH 3 have been reported only very recently for pressures up to 50 GPa. See Ref..
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