Charge-Density Wave and Superconducting Dome in TiSe2 from Electron-Phonon Interaction

被引:185
作者
Calandra, Matteo [1 ]
Mauri, Francesco [1 ]
机构
[1] Univ Paris 06, CNRS, IMPMC, F-75015 Paris, France
关键词
LATTICE INSTABILITY; WANNIER FUNCTIONS; PSEUDOPOTENTIALS; DYNAMICS;
D O I
10.1103/PhysRevLett.106.196406
中图分类号
O4 [物理学];
学科分类号
0702 ;
摘要
At low temperature TiSe2 undergoes a charge-density wave instability. Superconductivity is stabilized either by pressure or by Cu intercalation. We show that the pressure phase diagram of TiSe2 is well described by first-principles calculations. At pressures smaller than 4 GPa charge-density wave ordering occurs, in agreement with experiments. At larger pressures the disappearing of the charge-density wave is due to a stiffening of the short-range force constants and not to the variation of nesting with pressure. Finally, we show that the behavior of T-c as a function of pressure is entirely determined by the electron-phonon interaction without need of invoking excitonic mechanisms. Our work demonstrates that phase diagrams with competing orders and a superconducting dome are also obtained in the framework of the electron-phonon interaction.
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页数:4
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共 30 条
[1]   Phonons and related crystal properties from density-functional perturbation theory [J].
Baroni, S ;
de Gironcoli, S ;
Dal Corso, A ;
Giannozzi, P .
REVIEWS OF MODERN PHYSICS, 2001, 73 (02) :515-562
[2]   Effect of dimensionality on the charge-density wave in few-layer 2H-NbSe2 [J].
Calandra, Matteo ;
Mazin, I. I. ;
Mauri, Francesco .
PHYSICAL REVIEW B, 2009, 80 (24)
[3]   Evidence for an excitonic insulator phase in 1T-TiSe2 [J].
Cercellier, H. ;
Monney, C. ;
Clerc, F. ;
Battaglia, C. ;
Despont, L. ;
Garnier, M. G. ;
Beck, H. ;
Aebi, P. ;
Patthey, L. ;
Berger, H. ;
Forro, L. .
PHYSICAL REVIEW LETTERS, 2007, 99 (14)
[4]   First-principles investigation of the charge-density-wave instability in 1T-TaSe2 [J].
Ge, Yizhi ;
Liu, Amy Y. .
PHYSICAL REVIEW B, 2010, 82 (15)
[5]   QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials [J].
Giannozzi, Paolo ;
Baroni, Stefano ;
Bonini, Nicola ;
Calandra, Matteo ;
Car, Roberto ;
Cavazzoni, Carlo ;
Ceresoli, Davide ;
Chiarotti, Guido L. ;
Cococcioni, Matteo ;
Dabo, Ismaila ;
Dal Corso, Andrea ;
de Gironcoli, Stefano ;
Fabris, Stefano ;
Fratesi, Guido ;
Gebauer, Ralph ;
Gerstmann, Uwe ;
Gougoussis, Christos ;
Kokalj, Anton ;
Lazzeri, Michele ;
Martin-Samos, Layla ;
Marzari, Nicola ;
Mauri, Francesco ;
Mazzarello, Riccardo ;
Paolini, Stefano ;
Pasquarello, Alfredo ;
Paulatto, Lorenzo ;
Sbraccia, Carlo ;
Scandolo, Sandro ;
Sclauzero, Gabriele ;
Seitsonen, Ari P. ;
Smogunov, Alexander ;
Umari, Paolo ;
Wentzcovitch, Renata M. .
JOURNAL OF PHYSICS-CONDENSED MATTER, 2009, 21 (39)
[6]   POSSIBLE ANOMALIES AT A SEMIMETAL-SEMICONDUCTOR TRANSISTION [J].
HALPERIN, BI ;
RICE, TM .
REVIEWS OF MODERN PHYSICS, 1968, 40 (04) :755-&
[7]   X-ray studies of phonon softening in TiSe2 [J].
Holt, M ;
Zschack, P ;
Hong, H ;
Chou, MY ;
Chiang, TC .
PHYSICAL REVIEW LETTERS, 2001, 86 (17) :3799-3802
[8]   STRUCTURAL DISTORTION IN TISE2 AND RELATED MATERIALS - POSSIBLE JAHN-TELLER EFFECT [J].
HUGHES, HP .
JOURNAL OF PHYSICS C-SOLID STATE PHYSICS, 1977, 10 (11) :L319-L323
[9]   Electronic structure of superconducting copper intercalated transition metal dichalcogenides: First-principles calculations [J].
Jishi, R. A. ;
Alyahyaei, H. M. .
PHYSICAL REVIEW B, 2008, 78 (14)
[10]   Fermi surface nesting and the origin of charge density waves in metals [J].
Johannes, M. D. ;
Mazin, I. I. .
PHYSICAL REVIEW B, 2008, 77 (16)