On the role of isotopic composition in crystal structure, thermal and charge-transport characteristics of dodecaborides LuNB12 with the Jahn-Teller instability

Abstract

Crystal structures, thermal and charge-transport (resistivity and Seebeck coefficient) characteristics of dodecaborides LuNB12 are studied to determine the role of boron isotopic composition N = 10, 11, natural. Small distortions of the fcc lattice are observed and attributed to cooperative Jahn-Teller effect in the boron sublattice. The Einstein and Debye temperatures, respectively for Lu and B atoms, are determined based on equivalent atomic displacement parameters (ADPs) refined as a part of structure model. Additionally, ADP values are separated into temperature dependent and independent components, arising from (i) thermal and (ii) zero temperature vibrations, together with (iii) static shifts of few atoms from lattice sites. Atomic disordering is most expressed in LunatB12 as follows from its ADP values and the Schottky anomalies in heat capacity. The largest static ADP components of LunatB12 are surprisingly combined with the lower resistivity and thermopower as compared to isotopically pure crystals. One may suppose the static shifts (defects) are centers of pinning facilitating formation of additional conductive channels (dynamic charge stripes), which reveal themselves on difference Fourier maps of electron density.