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

Abstract

An approach combining the Rietveld method and pairs distribution function analysis to study crystalline materials under high pressure or temperature was early proposed by us, and in this study, it was applied to investigate de effect of high pressure on the rhombohedral Bi2Te3 phase. The refined structural parameters obtained from the Rietveld refinement of the XRD patterns measured for pressures up to 9.1 GPa were used as input data to simulate the partial and total structure factors SBiBi, SBiTe, STeTe, and SBi2Te3. Fourier transformation of the Sij factors permitted to obtain the partial and total pairs distribution functions GBiBi, GBiTe, GTeTe, and GBi2Te3. The first coordination shells of these Gij functions are formed by subshells and, with increasing pressure in the 1.1 to 6.3 GPa range, occur a partial separation of subshells. Also, the increase of pressure in this range promotes a drastic reduction in the values of the intralayer angles TeBiTe, and consequently, in the intralayer distance TeTe. A drastic reduction in the interlayers distance Te-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 pressure range. The obtained results suggest that the ETT is related with the decrease of the intralayer angles TeBiTe, and intra- and interlayer distance TeTe. Experimental results describing the pressure dependence the thermoelectric power, electrical resistivity, and power fator for rhombohedral Bi2Te3 are reported, and an enhancement of the power factor in the 1.1 to 6.3 GPa range is observed. The results obtained in this study give evidence that this enhancement in the power factor is related with the decrease of the intralayer angles TeBiTe, and with the decrease of intralayer- and interlayers homopolar TeTe bonds