Evolution of Structure and Electronic Correlations in a Series of BaT2As2 (T = Cr-Cu) Single Crystals

Sebastian Selter; Francesco Scaravaggi; Rhea Kappenberger; Marco Naumann; Vitaliy V Romaka; Martin Knupfer; Saicharan Aswartham; Anja U B Wolter; Sabine Wurmehl; Bernd Büchner

doi:10.1021/acs.inorgchem.0c01817

Evolution of Structure and Electronic Correlations in a Series of BaT₂As₂ (T = Cr-Cu) Single Crystals

Inorg Chem. 2020 Dec 7;59(23):16913-16923. doi: 10.1021/acs.inorgchem.0c01817. Epub 2020 Nov 18.

Authors

Sebastian Selter^{1

2}, Francesco Scaravaggi^{1

2}, Rhea Kappenberger^{1

2}, Marco Naumann¹, Vitaliy V Romaka¹, Martin Knupfer¹, Saicharan Aswartham¹, Anja U B Wolter¹, Sabine Wurmehl¹, Bernd Büchner^{1

2}

Affiliations

¹ Institute for Solid State Research, Leibniz IFW Dresden, D-01069 Dresden, Germany.
² Institute of Solid State and Materials Physics and Würzburg-Dresden Cluster of Excellence ct.qmat, TU Dresden, D-01062 Dresden, Germany.

PMID: 33205960
DOI: 10.1021/acs.inorgchem.0c01817

Abstract

We present a systematic study of the evolution of structural parameters and electronic correlations as a function of 3d band filling in a single crystal series of BaT₂As₂ (T = Cr-Cu). The structure trends are discussed in relation to the orbital occupation of the corresponding d elements supported by calculations of the charge density and electron localization function. Analysis of our specific heat data yields the mass enhancement (m*/m_b) throughout the series. By combining the structural data with the mass enhancement values, we find that the decrease in m*/m_b for n > 5 follows an increase of the crystal field splitting, determined by the progressive distortion of the As-T-As angle from the ideal tetrahedral environment. This study finds a strong interplay between crystal structure, bonding behavior, band filling, and electronic properties.