Abstract:An investigation of the relative stability of the two known polymorphs of RuSi, having the 4-FeSi and CsCl structures, has been made by ®rst-principles pseudopotential calculations. The resulting cell volumes and fractional coordinates at P = 0 are in good agreement with experiment. Application of high pressure to the 4-FeSi phase of RuSi is predicted to produce a structure having almost perfect sevenfold coordination. However, it appears that RuSi having the CsCl-type structure will be the thermodynamically m… Show more
“…The iron silicide layer at the Si-on-Fe interface shows a thickness of 1.4(1) nm and q ¼ 5:05ð10Þ g/cm 3 . This fitted density is similar to that of the stable stoichiometric -FeSi phase (q ¼ 5:19 g/cm 3 [29]), but it also lies between the value 4.73 g/cm 3 of the highly Fe-defective and epitaxially stabilized c-Fe 0.5 Si [30] and the close to stoichiometric c-Fe 0.88 Si [31], both with the CsCl structure. c-Fe 1Àx Si has been claimed to appear in the Fe/Si interface [18,19,12,15].…”
“…The iron silicide layer at the Si-on-Fe interface shows a thickness of 1.4(1) nm and q ¼ 5:05ð10Þ g/cm 3 . This fitted density is similar to that of the stable stoichiometric -FeSi phase (q ¼ 5:19 g/cm 3 [29]), but it also lies between the value 4.73 g/cm 3 of the highly Fe-defective and epitaxially stabilized c-Fe 0.5 Si [30] and the close to stoichiometric c-Fe 0.88 Si [31], both with the CsCl structure. c-Fe 1Àx Si has been claimed to appear in the Fe/Si interface [18,19,12,15].…”
“…Above the 20 bands, an energy gap of about 0.4 eV is observed, which allows classifying the system as a narrow band semiconductor. Our result is in agreement with previous band structure calculations [26][27][28] as well as the electron transport measurements [29,30], revealing both the semiconducting-like character of the temperature-dependent resistivity as well as a large thermopower.…”
“…It is possible that the stoichiometry of the samples differed sufficiently in the LH-DAC experiments which, when combined with the effect of kinetic inhibition, is enough to explain the large discrepancies between them. Giving credence to this argument is the fact that experiments have shown that small changes in composition affect the structure adopted by RuSi, an analogue material of FeSi; a small excess of Ru (~1%) favours the CsClstructure, whereas samples deficient in Ru show a mixture of ε-FeSi and Ru 2 Si 3 structures (Buschinger et al 1997;Vočadlo et al 2000).…”
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