Phase transitions in functional materials

Funded by The Spanish Agencia Estatal de Investigación in the project: Rotura de Simetría en Sistemas Electrónicos Topológicos.

Understanding the structural phase transitions of solids and their impact on physical properties is one of the most important tasks in physics. Many functional materials, like ferroelectric or thermoelectric compounds, acquire their fantastic and technologically useful properties after a phase transition. Phase transitions are also crucial in superconductors, as it often appears close to a charge-density wave (CDW) transition, such as in transition-metal dichalcogenides (TMDs), pnictides, or cuprates.

Making use of ab initio calculations with full inclusion of anharmonicity we work on the prediction of CDW transitions in bulk and monolayer TMDs. Our work is crucial to understand the origin of CDW transitions and their sensitivity to dimensionality or other external factors.

We also work on thermoelectric compounds analyzing their phase transitions and the theoretical understanding of their thermal conductivity, which in the most efficient thermoelectric materials requires a non-perturbative treatment of anharmonicity. In fact, strong anharmonicity reduces the thermal conductivity of materials, a requirement to enhance the thermoelectric performance. 

Finally, we seek for new topological materials that emerge after a CDW structural phase transition. These materials have very interesting electronic transport properties, such as Hall conductivity, edge and surface states, negative magnetoresistance, and so on, which makes them of enormous technological and industrial interest.

People involved in this line of research

  • Ion Errea

    Group leader
  • Martin Gutierrez-Amigo

    PhD student
  • Josu Diego

    PhD student

Publications in this research line

Switchable chiral transport in charge-ordered kagome metal CsV3Sb5

Chunyu Guo, Carsten Putzke, Sofia Konyzheva, Xiangwei Huang, Martin Gutierrez-Amigo, Ion Errea, Dong Chen, Maia G. Vergniory, Claudia Felser, Mark H. Fischer, Titus Neupert and Philip J. W. Moll
Nature 611, 461 (2022)

Three-dimensional Fermi surfaces from charge order in layered CsV3Sb5

Xiangwei Huang, Chunyu Guo, Carsten Putzke, Martin Gutierrez-Amigo, Yan Sun, Maia G. Vergniory, Ion Errea, Dong Chen, Claudia Felser and Philip J. W. Moll
Physical Review B 106, 064510 (2022)

Dominant Role of Quantum Anharmonicity in the Stability and Optical Properties of Infinite Linear Acetylenic Carbon Chains

Davide Romanin, Lorenzo Monacelli, Raffaello Bianco, Ion Errea, Francesco Mauri and Matteo Calandra
Journal of Physical Chemistry Letters 12, 10339 (2021)

Van der Waals driven anharmonic melting of the 3D charge density wave in VSe2.

Josu Diego, A. H. Said, S. K. Mahatha, Raffaello Bianco, Lorenzo Monacelli, Matteo Calandra, Francesco Mauri, K. Rossnagel, Ion Errea and S. Blanco-Canosa
Nature Communications 12, 598 (2021)

Theory of the thickness dependence of the charge density wave transition in 1T-TiTe2

Jianqiang Sky Zhou, Raffaello Bianco, Lorenzo Monacelli, Ion Errea, Francesco Mauri and Matteo Calandra
2D Materials 7, 045032 (2020)

Weak Dimensionality Dependence and Dominant Role of Ionic Fluctuations in the Charge-Density-Wave Transition of NbSe2

Raffaello Bianco, Lorenzo Monacelli, Matteo Calandra, Francesco Mauri and Ion Errea
Physical Review Letters 125, 106101 (2020)

Anharmonicity and Doping Melt the Charge Density Wave in Single-Layer TiSe2

Jianqiang Sky Zhou, Lorenzo Monacelli, Raffaello Bianco, Ion Errea, Francesco Mauri and Matteo Calandra
Nano Letters 20, 4809 (2020)

Anharmonic effects in thermoelectric and 2D materials

Unai Aseginolaza
PhD thesis (2020)

Strong anharmonicity and high thermoelectric efficiency in high-temperature SnS from first principles

Unai Aseginolaza, Raffaello Bianco, Lorenzo Monacelli, Lorenzo Paulatto, Francesco Mauri, Aitor Bergara and Ion Errea
Physical Review B 100, 214307 (2019)

Quantum Enhancement of Charge Density Wave in Monolayer NbS2 in the Two-Dimensional Limit

Raffaello Bianco, Ion Errea, Lorenzo Monacelli, Matteo Calandra and Francesco Mauri
Nano Letters 19, 3098 (2019)

Phonon Collapse and Second-Order Phase Transition in Thermoelectric SnSe

Unai Aseginolaza, Raffaello Bianco, Lorenzo Monacelli, Lorenzo Paulatto, Matteo Calandra, Francesco Mauri, Aitor Bergara and Ion Errea
Physical Review Letters 122, 075901 (2019)

Strong anharmonicity in the phonon spectra of PbTe and SnTe from first principles

Guilherme A. S. Ribeiro, Lorenzo Paulatto, Raffaello Bianco, Ion Errea, Francesco Mauri and Matteo Calandra
Physical Review B 97, 014306 (2018)

Strong anharmonicity induces quantum melting of charge density wave in 2H-NbSe2 under pressure

Maxime Leroux, Ion Errea, Mathieu Le Tacon, Sofia-Michaela Souliou, Gaston Gabarino, Laurent Cario, Alexey Bosak, Francesco Mauri, Matteo Calandra and Pierre Rodière
Physical Review B 92, 140303(R) (2015)