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An approach combining the Rietveld method and pairs distribution functionanalysis to study crystalline materials under high pressure or temperature wasearly proposed by us, and in this study, it was applied to investigate deeffect of high pressure on the rhombohedral Bi2Te3 phase. The refinedstructural parameters obtained from the Rietveld refinement of the XRD patternsmeasured for pressures up to 9.1 GPa were used as input data to simulate thepartial and total structure factors SBiBi, SBiTe, STeTe, and SBi2Te3. Fouriertransformation of the Sij factors permitted to obtain the partial and totalpairs distribution functions GBiBi, GBiTe, GTeTe, and GBi2Te3. The firstcoordination shells of these Gij functions are formed by subshells and, withincreasing pressure in the 1.1 to 6.3 GPa range, occur a partial separation ofsubshells. Also, the increase of pressure in this range promotes a drasticreduction in the values of the intralayer angles TeBiTe, and consequently, inthe intralayer distance TeTe. A drastic reduction in the interlayers distanceTe-Te was also observed. Several studies are reported in the literature,including one carried out by us, show the presence of an ETT in this pressurerange. The obtained results suggest that the ETT is related with the decreaseof the intralayer angles TeBiTe, and intra- and interlayer distance TeTe.Experimental results describing the pressure dependence the thermoelectricpower, electrical resistivity, and power fator for rhombohedral Bi2Te3 arereported, and an enhancement of the power factor in the 1.1 to 6.3 GPa range isobserved. The results obtained in this study give evidence that thisenhancement in the power factor is related with the decrease of the intralayerangles TeBiTe, and with the decrease of intralayer- and interlayers homopolarTeTe bonds.

Approach combining the Rietveld method and pairs distribution function  analysis to study crystalline materials under high-pressure and/or  temperature: Application to rhombohedral Bi2Te3 phase