クロムカルコゲナイドの電子状態

概要

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Electronic structures of trigonal Cr_<(1+δ)>Te_2 crystals have been studied by means of DV-Xα method. It is found that the top region of valence band consists of mainly Cr 3d and Cr 4s and Te 5p bonding wave functions, while Cr 3d, Cr 4s, Cr 4p and Te 5p anti-bonding wave functions contribute to the conduction band, in accordance with results of resonant photoemission and inverse photoemission study. Calculations show that trigonal Cr_<(1+δ)>Te_2 has metallic property in electronic conduction, supporting the experimental result. Substitutions of Te with Se do not lead to the abrupt change of the electronic structures from a metallic structure to a half- metallic type. From the contour map of electron density, it is elucidated that electronic interactions are larger within Cr(1) and Cr(2) layers in favor with the ferromagnetic properties of Cr_<(1+δ)>Te_2.
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