Quantum Electronic Properties of Low-Dimensional Transition-Metal Systems: Modeling, Simulation and Characterization

PhD Program

Speaker

Irián Sánchez Ramírez

When

2025/06/20
11:30

Place

Salón de Grados de la Escuela de Ingeniería de Gipuzkoa

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PhD Thesis defense by Irián Sánchez Ramírez

Supervisors: Fernando de Juan Sanz (DIPC, Ikerbasque Research Associate Professor) and Maia G. Vergniory  (DIPC Senior Researcher)

Condensed Matter Physics: DFT, low-dimensional systems.

This thesis investigates the low-energy electronic properties of quasi-1D transition metal chalcogenides and 2D transition metal dichalcogenides (2DTMDs) and their heterostructures. The investigation is carried out through a systematic density functional theory (DFT) approach, complemented by collaborations with experimental groups. By combining band unfolding techniques, tight-binding models, and optical analyses, we reconcile conflicting reports on the electronic behavior of quasi-1D systems, revealing how subtle modulations of translational symmetry can markedly influence optical probing. For 2DTMDs and their heterostructures, a DFT-based methodology is developed to quantify charge transfer, clarify its pivotal role in correlated phenomena, and link stacking to metallicity in bulk compounds. The synergy between theory and experiment presented here not only explains observed experimental results but also lays the groundwork for exploring new low-dimensional systems with tunable electronic behavior.