Phys. Rev. B 60, 16442–16447 (1999)Crystallography and density of states calculation of MxMo6Se8 (M=Ti, Cr, Fe, Ni)Received 28 April 1999; published in the issue dated 15 December 1999 Chevrel phases have an open lattice in which cations can be inserted. These cations are generally located in cavity 1 or 2. We present here the crystallographic structure of selenide compounds in which 3d ions are inserted. These cations have an original position in cavity 2. These phases should have low lattice thermal conductivity and are currently being investigated for thermoelectric application. Good thermoelectric materials are also semiconducting. We present here band-structure calculations on these 3d ion Chevrel phase selenides: TiMo6Se8 is the only one found to be semiconducting. CrMo6Se8, FeMo6Se8, and NiMo6Se8 are metallic and might be magnetic. © 1999 The American Physical Society URL:
http://link.aps.org/doi/10.1103/PhysRevB.60.16442
DOI:
10.1103/PhysRevB.60.16442
PACS:
61.66.-f, 71.20.-b
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