Laboratory of Electronic Structure of Materials (LEEM)

LEEM (Laboratory for the Electronic Structure of Materials) is at the forefront of the development of efficient methods for quantum-mechanical simulations, and also holds a very strong position in their application to a wide range of problems in Materials Physics and Chemistry, with a solid network of international collaborations.

We have a major role in the development of the SIESTA ab-initio simulation code  (www.siesta-project.org) and contribute fundamental new methods to Abinit. 

We apply our codes to the understanding and prediction of novel functionalities in materials, in areas such as flexoelectricity, thermal transport, and the electronic and vibrational instabilities in low-dimensional systems.

Highlights

• In-Plane Flexoelectricity in Two-Dimensional Crystals, M Springolo, M Royo, M Stengel
  Physical Review Letters 131 (23), 236203, DOI: 10.1103/PhysRevLett.131.236203

• Accurate Prediction of Hall Mobilities in Two-Dimensional Materials through Gauge-Covariant Quadrupolar Contributions, S Poncé, M Royo, M Gibertini, N Marzari, M Stengel
  Physical Review Letters 130 (16), 166301, DOI: 10.1103/PhysRevLett.130.166301

• How to verify the precision of density-functional-theory implementations via reproducible and universal workflows, E Bosoni, L Beal, M Bercx, P Blaha, S Blügel, J Bröder, M Callsen, et al.
  Nature Reviews Physics, 1-14, DOI: 10.1038/s42254-023-00655-3

• Structural Approach to Charge Density Waves in Low-Dimensional Systems: Electronic Instability and Chemical Bonding, JP Pouget, E Canadell
  Reports on Progress in Physics, 87, 026501, DOI: 10.1088/1361-6633/ad124f

• Light-driven dynamical tuning of the thermal conductivity in ferroelectrics, C Cazorla, S Bichelmaier, C Escorihuela-Sayalero, J Íñiguez, J Carrete, and R Rurali
  Nanoscale 16 (17), 8335 (2024), DOI: 10.1039/D4NR00100A