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Gian-Marco Rignanese Research Group
Many DFT packages are available for simulating material properties. With a team of 69 researchers from all around the world, we have compared the calculated values for the equation of states for 71 elemental crystals from 15 different widely used DFT codes employing 40 different pseudopotentials.
Our work has been published in Science.  🔗 
CZTS is a promising material as an absorber in photovoltaic applications. We have investigated the structural, dynamical, and dielectric properties of the three main phases of CZTS (kesterite, stannite, and PMCA) using density functional perturbation theory (DFPT).
Our work has been published in the Physical Review B.  🔗 
Using high-throughput approach, we have identified Ba2BiTaO6 as a potential p-type transparent conducting oxide. This materials was synthesized and characterized in the group of Prof. J. Suntivich at Cornell University, confirming its promising qualities.
Our work has been published in Chemistry of Materials.  🔗 
We use a high-throughput computational approach to identify novel, non-oxide, p-type transparent conducting materials. We propose to exploit the weak absorption for indirect optical transitions to overcome the correlation between the gap and the hole effective masses. We identify zinc blende boron phosphide as a very promising candidate.
Our work has been published in Chemistry of Materials.  🔗 
We study benzene-dithiol gold junctions and analyze the effect of many-body perturbation theory on the calculation of the conductance with respect to different bonding geometries. We find that the many-body corrections to the conductance strongly depend on the metal-molecule coupling strength.
Our work has been published in the Physical Review B.  🔗 
We present the largest computational database of electronic transport properties based on a large set of 48,000 materials originating from the Materials Project database. Our results were obtained through the interpolation approach developed in the BoltzTraP software, assuming a constant relaxation time.
Our work has been published in Scientific Data.  🔗 
Using first-principles calculations, we perform a comprehensive and systematic analysis to establish the role of van der Waals interactions and anharmonicity in the vibrational properties of the low-temperature orthorhombic phase of the hybrid perovskite CH3NH3PbI3.
Our work has been published in the Journal of Physical Chemistry C.  🔗 
The group is part of the Nanoscopic Physics division (NAPS) of the Institute of Condensed Matter and Nanosciences (IMCN) at the Université catholique de Louvain (UCL) in Belgium.

Scientific Interests

Using first-principles simulations (Density Functional Theory, Many-Body Perturbation Theory, Density Functional Perturbation Theory, Car-Parrinello Molecular Dynamics), we investigate and design advanced materials for electronics, energy storage (e.g., Li-ion batteries, catalysis on oxides) and production (e.g. photovoltaic absorbers, transparent conducting materials, thermoelectrics).

We are especially active in high-throughput approaches collaborating to the Materials Project, computing:
  • electronic and optical properties (bandstructure, band gap,…),
  • vibrational properties (phonons, entropy,…),
  • transport properties (effective masses, Seebeck coefficient,…).
  • We are also part of the OPTiMaDe consortium which aims to work in the direction of making materials databases interoperational by developing a common REST API.

    Our group plays an active role in the development of different softwares: Abinit, Abipy, PyMatGen, FireWorks.