Structurally Induced Semimetal-to-Semiconductor Transition in <span class="aps-inline-formula"><math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"><mn>1</mn><mi>T</mi></math></span>-Ti<span class="aps-inline-formula"><math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"><mrow><msub><mrow><mi mathvariant="normal">Se</mi></mrow><mrow><mn>2</mn></mrow></msub></mrow></math></span>

Alex Zunger; A. J. Freeman

doi:10.1103/PhysRevLett.40.1155

Structurally Induced Semimetal-to-Semiconductor Transition in $1 T$ -Ti ${Se}_{2}$

Alex Zunger and A. J. Freeman

Phys. Rev. Lett. 40, 1155 – Published 24 April 1978

Abstract

We show that observed changes in the nature of the conducting state of $1 T$ -Ti ${Se}_{2}$ 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.