%0 Journal Article %1 doi:10.1021/acs.inorgchem.0c01817 %A Selter, Sebastian %A Scaravaggi, Francesco %A Kappenberger, Rhea %A Naumann, Marco %A Romaka, Vitaliy V. %A Knupfer, Martin %A Aswartham, Saicharan %A Wolter, Anja U. B. %A Wurmehl, Sabine %A Büchner, Bernd %D 2020 %J Inorg. Chem. %K a d %N 23 %P 16913-16923 %R 10.1021/acs.inorgchem.0c01817 %T Evolution of structure and electronic correlations in a series of BaT$_2$As$_2$ (T = Cr–Cu) single crystals %U https://doi.org/10.1021/acs.inorgchem.0c01817 %V 59 %X 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 BaT$_2$As$_2$ (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*/mb 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.

@article{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 BaT$_2$As$_2$ (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*/mb 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.}, added-at = {2021-10-11T11:08:42.000+0200}, author = {Selter, Sebastian and Scaravaggi, Francesco and Kappenberger, Rhea and Naumann, Marco and Romaka, Vitaliy V. and Knupfer, Martin and Aswartham, Saicharan and Wolter, Anja U. B. and Wurmehl, Sabine and Büchner, Bernd}, biburl = {https://www.bibsonomy.org/bibtex/24543cfdb1887f5972c3c26c8d2d9dcb8/ctqmat}, day = 18, description = {Evolution of Structure and Electronic Correlations in a Series of BaT2As2 (T = Cr–Cu) Single Crystals | Inorganic Chemistry}, doi = {10.1021/acs.inorgchem.0c01817}, eprint = {https://doi.org/10.1021/acs.inorgchem.0c01817}, interhash = {16da57da6a70028fe9fd2228e1451a84}, intrahash = {4543cfdb1887f5972c3c26c8d2d9dcb8}, journal = {Inorg. Chem.}, keywords = {a d}, month = {11}, note = {PMID: 33205960}, number = 23, pages = {16913-16923}, timestamp = {2023-10-19T13:27:45.000+0200}, title = {Evolution of structure and electronic correlations in a series of BaT$_{\mathbf{2}}$As$_{\mathbf{2}}$ (T = Cr–Cu) single crystals}, url = {https://doi.org/10.1021/acs.inorgchem.0c01817}, volume = 59, year = 2020 }