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RESEARCH GROUPS

Electronic Structure of Materials (LEEM)

First-principles modelling, ab-initio simulation methods and theoretical materials science for soft matter, oxide-based systems, low-dimensional materials and nanoscale devices.

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Electronic structure, simulation and theoretical materials science

The Electronic Structure of Materials (LEEM) group develops and applies theoretical and computational approaches to understand the properties of advanced materials from first principles.

The group works on soft matter, novel functionalities in oxide-based systems, flexoelectricity, thermal transport, electronic and vibrational instabilities in low-dimensional systems, and the development and application of ab-initio simulation codes.

Its research connects fundamental electronic structure theory with functional materials, nanoscale phenomena and device-oriented applications within the ICMAB research ecosystem.

Research challenges

LEEM addresses how atomic-scale structure, electronic interactions and lattice dynamics determine the behaviour of functional materials and emerging devices.

Electronic structure

Understanding how electronic states and interactions govern the properties of advanced functional materials.

Functional oxides

Modelling complex phenomena in ferroelectric, antiferroelectric and oxide-based materials systems.

Low-dimensional systems

Exploring electronic and vibrational instabilities, nanowires and nanoscale architectures for novel devices.

Simulation methods

Developing and applying ab-initio computational methods for predictive materials modelling.

Main research lines

The group combines methodological developments with applications to complex materials, low-dimensional systems and nanoscale phenomena.

Methodological developments

Development of the SIESTA code and related first-principles simulation methods for materials science research.
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Applications

First-principles modelling of complex phenomena in ferroelectric and antiferroelectric systems, low-dimensional materials, nanowires for novel devices and nanoscale heat transport.
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Methods, materials and scientific approach

LEEM research combines electronic structure theory, first-principles simulation and methodological code development to investigate materials where electronic, vibrational, structural and thermal properties are strongly coupled.

The group’s approach supports fundamental understanding and predictive modelling of functional materials, from oxide-based systems to low-dimensional structures and nanoscale devices.

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First-principles modelling

Ab-initio simulation of material properties from electronic structure and atomic-scale interactions.

Code development

Development and application of computational tools for predictive materials science, including SIESTA.

Oxide-based systems

Theoretical study of complex functional phenomena in ferroelectric and antiferroelectric materials.

Thermal and vibrational phenomena

Analysis of vibrational instabilities, nanoscale heat transport and coupled structure-property relationships.

People

Permanent scientific researchers associated with the LEEM research group.

Connected to the ICMAB research ecosystem

LEEM contributes to ICMAB’s advanced materials research ecosystem through theoretical modelling, electronic structure expertise and computational materials science.

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Infrastructure
Access advanced services supporting materials characterization and research workflows.
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Contact and group website

For detailed information about LEEM research activity, current projects, publications, software developments and opportunities, visit the external group website or contact the group through the corresponding ICMAB channels.

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Research Groups Overview

Electronic Structure of Materials

First-principles modelling, SIESTA code development, functional oxides, low-dimensional systems, nanowires and nanoscale heat transport.