Volume 120, Number 1, October 2017
|Number of page(s)||5|
|Section||Condensed Matter: Electronic Structure, Electrical, Magnetic and Optical Properties|
|Published online||29 December 2017|
Doping stability and charge-density-wave transition of strained 1T-TiSe2
1 Institute of Applied Physics and Computational Mathematics - P. O. Box 8009, Beijing 100088, China
2 Beijing University of Posts and Telecommunications - Beijing 100876, China
3 Department of Chemistry, School of Science, Beijing Technology and Business University - Beijing 100048, China
4 Beijing University of Chemical Technology - Beijing 100029, China
Received: 22 August 2017
Accepted: 5 December 2017
Through a series of first-principles calculations, we reveal the doping stabilities of strained TiSe2 in both normal and charge density wave (CDW) states. Two critical carrier concentrations are revealed for both electron and hole dopings. The first one corresponds to the situation when CDW transition is totally eliminated after charge doping, while the second one corresponds to the situation when TiSe2 becomes structurally unstable due to charge doping. We systematically investigate and quantitatively reveal the modulations on these two critical doping concentrations by biaxial strains. Our study serves as an important supplement to understanding phase transitions of TiSe2, especially where charge doping or external strains are applied.
PACS: 71.45.Lr – Charge-density-wave systems / 74.25.Kc – Phonons / 74.62.Fj – Effects of pressure
© EPLA, 2017
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