411 citations · 1.6k across the 11 of their papers we have counts for
12 papers
Extracting ontology-compliant knowledge from scientific text describing irradiated materials using large language models
Marco Luca Sbodio, Marcos Martínez Galindo, Vanessa Lopez +6
The quest for new materials increasingly relies on predictive models and comprehensive simulations that span scales from atomic to macroscopic levels. However, essential data neces…
A Combined DFT and MD Study on Interface Stability in Ferrite-Cementite Systems
Pablo Canca, Chu-Chun Fu, Christophe J. Ortiz +1
Understanding the atomic structure and energetic stability of ferrite-cementite interfaces is essential for optimizing the mechanical performance of steels, especially under extrem…
MXene-based Ti2C/Ta2C lateral heterostructure: an intrinsic room temperature ferromagnetic material with large magnetic anisotropy
S. Özcan, B. Biel
(2D) lateral heterostructures (LH) combining TiC and TaC MXenes were investigated by means of first-principles calculations. Our structural and elastic properties calculati…
Sc2CX (X=N2, ON, O2) MXenes as a promising anode material: A first-principles study
S. Özcan, B. Biel
MXenes' tunable properties make them excellent candidates for many applications in future nanoelectronics. In this work, we explore the suitability of ScCX (X=N, ON, O)…
Atomistic Boron-Doped Graphene Field Effect Transistors: A Route towards Unipolar Characteristics
Paolo Marconcini, Alessandro Cresti, Francois Triozon +5
We report fully quantum simulations of realistic models of boron-doped graphene-based field effect transistors, including atomistic details based on DFT calculations. We show that…
Chemically-induced Mobility Gaps in Graphene Nanoribbons: A Route for Upscaling Device Performances
Blanca Biel, François Triozon, X. Blase +1
We report a first-principles based study of mesoscopic quantum transport in chemically doped graphene nanoribbons with a width up to 10 nm. The occurrence of quasibound states rela…