Scanning X-ray interferometry and the silicon lattice parameter: towards relative uncertainty?

Bergamin, A.; Cavagnero, G.; Mana, Giovanni; Zosi, G.

doi:10.1007/s100510050760

Cited by 33 publications

(20 citation statements)

References 25 publications

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“…Typically, the GGA tends to overestimate the equilibrium volume whereas the LDA tends to underestimate it. For the cd phase of Si the experimental equilibrium volume at room temperature is 1,40,41,42,43 40.05 Å3 , which lies between the LDA and GGA ones, with a deviation of about 2%. The experimental value for cd Ge is 37,42,44,45 between 45.00 and 45.31 Å3 , with a deviation from our result of less than 6%.…”

Section: Structural Relaxation and Equilibrium Propertiesmentioning

confidence: 86%

Ab initiostudy of the β-tin→Imma→sh phase transitions in silicon and germanium

Gaál-Nagy

Pavone²,

Strauch³

2004

Phys. Rev. B

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We have investigated the structural sequence of the high-pressure phases of silicon and germanium. We have focussed on the cd → β-tin → Imma → sh phase transitions. We have used the plane-wave pseudopotential approach to the density-functional theory implemented within the Vienna ab-initio simulation package (VASP). We have determined the equilibrium properties of each structure and the values of the critical parameters including a hysteresis effect at the phase transitions. The order of the phase transitions has been obtained alternatively from the pressure dependence of the enthalpy and of the internal structure parameters. The commonly used tangent construction is shown to be very unreliable. Our calculations identify a first-order phase transition from the cd to the β-tin and from the Imma to the sh phase, and they indicate the possibility of a second-order phase-transition from the β-tin to the Imma phase. Finally, we have derived the enthalpy barriers between the phases.

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Section: Structural Relaxation and Equilibrium Propertiesmentioning

confidence: 86%

Ab initiostudy of the β-tin→Imma→sh phase transitions in silicon and germanium

Gaál-Nagy

Pavone²,

Strauch³

2004

Phys. Rev. B

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“…is the thermal expansion coefficient of silicon, equal to 2.58 × 10 -6 K -1 at ambient temperature [10].…”

Section: Experimental Techniquesmentioning

confidence: 99%

In-between Bragg reflections: thermal diffuse scattering and vibrational spectroscopy with x-rays

Bosak

Chernyshov

Wehinger

et al. 2015

J. Phys. D: Appl. Phys.

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In the last decade diffuse scattering studies re-gained their place in the domain of lattice dynamics studies. The use of thermal diffuse scattering becomes particularly efficient when coupled with vibrational spectroscopy, where inelastic x-ray scattering can be advantageous compared to inelastic neutron scattering, and state-of-the-art ab initio calculations. We present a brief summary of the experimental and theoretical background, give an overview of the principle experimental implementations, and discuss a representative set of examples of such a combined approach.

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“…Conversion from the temperature scale to the energy scale is accomplished by the relation ⌬E/E ϭ␣(T)⌬T, where ␣ is the thermal-expansion coefficient of silicon. 17 The sample had a cylindrical shape with a diameter of 4 mm and a height of 2 mm. It was oriented with the (1,1 ,0) cylindrical axis perpendicular to the scattering plane, thus allowing to access the three principal reciprocal-lattice directions by a simple rotation of the sample around its cylindrical axis.…”

mentioning

confidence: 99%

Overbending of the longitudinal optical phonon branch in diamond as evidenced by inelastic neutron and x-ray scattering

et al. 2002

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Overbending of the longitudinal-optical-phonon branch in diamond has been evidenced along all three principal directions by a joint inelastic neutron and x-ray experiment. The observed overbending of 1.5, 0.5, and 0.2 meV ͑along the ⌬, ⌳, and ⌺ directions, respectively͒ confirms previous ab initio lattice-dynamics calculations, thus providing experimental proof for the explanation of the anomalous peak in the two-phonon Raman spectrum.

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Scanning X-ray interferometry and the silicon lattice parameter: towards relative uncertainty?

Cited by 33 publications

References 25 publications

Ab initiostudy of the β-tin→Imma→sh phase transitions in silicon and germanium

Ab initiostudy of the β-tin→Imma→sh phase transitions in silicon and germanium

In-between Bragg reflections: thermal diffuse scattering and vibrational spectroscopy with x-rays

Overbending of the longitudinal optical phonon branch in diamond as evidenced by inelastic neutron and x-ray scattering

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