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S de Gironcoli

Publications and source records attributed to S de Gironcoli.

3 recordsLinked to original sources

Thermoelastic properties of MgSiO(3)-perovskite: insights on the nature of the Earth's lower mantle.

We have determined by means of first principles quasiharmonic calculations the elastic constants and acoustic velocities of MgSiO3 perovskite, the most abundant mineral of the Earth's lower mantle (LM), at pertinent pressures and temperatures. Using these results, along with the effects of low concentration iron alloying and the thermoelasticity of the most important secondary LM phase, MgO, we predict the isotropic elastic moduli of likely LM aggregates. Comparison with seismic values extracted from the preliminary reference Earth model indicates that the top of the LM behaves as a typical aggregate of pyrolitic composition, likewise the upper mantle. But systematic deviations that cannot be accounted for by alterations in the geotherm alone develop toward the deep LM. This result could be viewed as evidence in support of radially inhomogeneous LM models.

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Electron-phonon interaction at the Be(0001) surface.

We present a first principle study of the electron-phonon (e-p) interaction at the Be(0001) surface. The real and imaginary parts of the e-p self-energy (Sigma) are calculated for the Gamma; surface state in the binding energy range from the Gamma; point to the Fermi level. Our calculation shows an overall good agreement with several photoemission data measured at high and low temperatures. Additionally, we show that the energy derivative of Re Sigma presents a strong temperature and energy variation close to E(F), making it difficult to measure its value just at E(F).

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Disproportionation phenomena on free and strained Sn/Ge(111) and Sn/Si(111) surfaces.

Distortions of the sqrt[3]x sqrt[3] Sn/Ge(111) and Sn/Si(111) surfaces are shown to reflect a disproportionation of an integer pseudocharge, Q, related to the surface band occupancy. A novel understanding of the (3 x 3)-1U ("1 up, 2 down") and 2U ("2 up, 1 down") distortions of Sn/Ge(111) is obtained by a theoretical study of the phase diagram under strain. Positive strain keeps the unstrained value Q=3 but removes distortions. Negative strain attracts pseudocharge from the valence band causing first a (3 x 3)-2U distortion (Q=4) on both Sn/Ge and Sn/Si, and eventually a (sqrt[3] x sqrt[3])-3U ("all up") state with Q=6. The possibility of a fluctuating phase in unstrained Sn/Si(111) is discussed.

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