Crystal Structure and Calculated Electronic Band Structure of ZrTe3

Electronic structure of ZrTe3

“…Results from these two methods are in excellent agreement. The present calculations are also qualitatively in agreement with those obtained by Stowe and Wagner [3] and Felser et al [8]. Differences will be discussed below.…”

“…The shapes of bands 1 and 2 confirm that they form nested parts of FS, what is in general agreement with the earlier calculations [3,8]. The low temperature FSM shows that the intensity observed at the nested parts is weakened on cooling (see Fig.…”

“…However, since these chains are positioned inside the layer, the overlap with neighboring atoms is more significant, resulting in an increased dimensionality of this band. [3], since they find an additional electron pocket instead which crosses the Fermi level around the Z point, whereas the Fermi surface obtained by Felser et al [8] consists only of the previous three bands. In our calculation the top of band 4 lies only 0.06 eV above E F , whereas in the previously reported calculations, the top of the band remains below E F .…”

“…ZrTe 3 is the only metallic compound among the transition metal trichalcogenides of the ZrSe 3 structure type [1][2][3]. Its layered crystal structure ( Fig.…”

“…The previous band structure calculations showed that the bands related to Te(2) and Te(3) chains form nested parts of the Fermi surface (FS) [3,8]. The angle resolved photoelectron spectroscopy (ARPES) delivered new data on the ZrTe 3 band structure [9,10].…”