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Structures and physical properties of epsilon-FeSi-type and CsCl-type RuSi studied by first-principles pseudopotential calculations

Vocadlo, L; Price, GD; Wood, IG; (2000) Structures and physical properties of epsilon-FeSi-type and CsCl-type RuSi studied by first-principles pseudopotential calculations. ACTA CRYSTALLOGR B , 56 369 - 376.

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Abstract

An investigation of the relative stability of the two known polymorphs of RuSi, having the epsilon-FeSi and CsCl structures, has been made by first-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 epsilon-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 most stable phase for pressures greater than 3.6 GPa. Fitting of the calculated internal energy versus volume to a fourth-order logarithmic equation of state led to values (at T = 0 K) for the bulk modulus, K-0, of 202 and 244 GPa for the epsilon-FeSi and CsCl phases, respectively, in excellent agreement with experiment. Band-structure calculations for both phases are also presented.

Type:Article
Title:Structures and physical properties of epsilon-FeSi-type and CsCl-type RuSi studied by first-principles pseudopotential calculations
Keywords:TOTAL-ENERGY CALCULATIONS, WAVE BASIS-SET, ELECTRONIC-PROPERTIES, ULTRASOFT PSEUDOPOTENTIALS, BAND-STRUCTURE, IRON SILICIDE, COMPRESSIBILITY, TRANSITION, TRANSPORT, SI(111)
UCL classification:UCL > School of BEAMS > Faculty of Maths and Physical Sciences > Earth Sciences
UCL > VP Research

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