Three-dimensional momentum-resolved electronic structure of $1T\text{-}{\mathrm{TiSe}}_{2}:$ A combined soft-x-ray photoemission and density functional theory study

Vydrova, Z.; Schwier, Eike Fabian; Monney, Gaël; Jaouen, Thomas; Razzoli, Elia; Monney, Claude; Hildebrand, Baptiste; Didiot, Clément; Berger, Helmuth; Schmitt, T.; Strocov, V. N.; Vanini, Fabiano; Aebi, Philipp

doi:10.1103/PhysRevB.91.235129

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Journal article

Three-dimensional momentum-resolved electronic structure of $1T\text{-}{\mathrm{TiSe}}_{2}:$ A combined soft-x-ray photoemission and density functional theory study

Vydrova, Z. Département de Physique and Fribourg Center for Nanomaterials, Université de Fribourg, Switzerland
Schwier, Eike Fabian Hiroshima Synchrotron Radiation Center, Hiroschima University, Japan
Monney, Gaël Département de Physique and Fribourg Center for Nanomaterials, Université de Fribourg, Switzerland
Jaouen, Thomas Département de Physique and Fribourg Center for Nanomaterials, Université de Fribourg, Switzerland
Razzoli, Elia Département de Physique and Fribourg Center for Nanomaterials, Université de Fribourg, Switzerland
Monney, Claude Department of Physics, University of Zurich, Switzerland
Hildebrand, Baptiste Département de Physique and Fribourg Center for Nanomaterials, Université de Fribourg, Switzerland
Didiot, Clément Département de Physique and Fribourg Center for Nanomaterials, Université de Fribourg, Switzerland
Berger, Helmuth Institut de Physique de la Matière Complexe, EPF, Lausanne, Switzerland
Schmitt, T. SLS, Paul Scherrer Institute, Villigen PSI, Switzerland
Strocov, V. N. SLS, Paul Scherrer Institute, Villigen PSI, Switzerland
Vanini, Fabiano Département de Physique and Fribourg Center for Nanomaterials, Université de Fribourg, Switzerland
Aebi, Philipp Département de Physique and Fribourg Center for Nanomaterials, Université de Fribourg, Switzerland

16.06.2015

Published in:

Physical Review B. - 2015, vol. 91, no. 23, p. 235129

English 1T−TiSe2 is a quasi-two-dimensional transition metal dichalcogenide, which exhibits a charge density wave transition at a critical temperature of ∼200 K as well as low- temperature superconductivity induced by pressure or intercalation. The electronic energy dispersion measured by soft x-ray angle-resolved photoemission is not only momentum resolved parallel to the surface but also perpendicular to it. Experiments are compared to density functional theory based band structure calculations using different exchange-correlation functionals. The results reveal the importance of including spin-orbit coupling for a good description of the experimental bands. Compared to calculations within the local density approximation, the use of the modified Becke-Johnson (mBJ) exchange functional leads to a band structure that does not need an artificial downwards shift of the valence band to fit the experiment. The mBJ functional thus clearly appears as the most adapted functional for the theoretical description of the 1T−TiSe2 band structure within the DFT framework.

Faculty

Faculté des sciences et de médecine

Department

Département de Physique

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