TY - JOUR
T1 - Structurally induced semimetal-to-semiconductor transition in 1T-TiSe2
AU - Zunger, Alex
AU - Freeman, A. J.
N1 - Copyright:
Copyright 2015 Elsevier B.V., All rights reserved.
PY - 1978
Y1 - 1978
N2 - We show that observed changes in the nature of the conducting state of 1T-TiSe2 in going from the normal semimetallic state to the charge-density-wave semiconducting state can be successfully modeled by variation of a single structural parameter, z, which modulates the Ti-Se bond length. These ab initio band-structure results lead to a number of interesting experimental consequences.
AB - We show that observed changes in the nature of the conducting state of 1T-TiSe2 in going from the normal semimetallic state to the charge-density-wave semiconducting state can be successfully modeled by variation of a single structural parameter, z, which modulates the Ti-Se bond length. These ab initio band-structure results lead to a number of interesting experimental consequences.
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U2 - 10.1103/PhysRevLett.40.1155
DO - 10.1103/PhysRevLett.40.1155
M3 - Article
AN - SCOPUS:26544463749
VL - 40
SP - 1155
EP - 1158
JO - Physical Review Letters
JF - Physical Review Letters
SN - 0031-9007
IS - 17
ER -