411 citations · 1.6k across the 11 of their papers we have counts for
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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)…
Anomalous Doping Effects on Charge Transport in Graphene Nanoribbons
Blanca Biel, X. Blase, François Triozon +1
We present first-principles calculations of quantum transport in chemically doped graphene nanoribbons with a width of up to 4 nm. The presence of boron and nitrogen impurities is…
Tuning the conductance of single-walled carbon nanotubes by ion irradiation in the Anderson localization regime
C. Gomez-Navarro, P. J. De Pablo, J. Gomez-Herrero +4
Carbon nanotubes are a good realization of one-dimensional crystals where basic science and potential nanodevice applications merge. Defects are known to modify the electrical resi…
Anderson localization in carbon nanotubes: defect density and temperature effects
Blanca Biel, F. J. Garcia-Vidal, Angel Rubio +1
The role of irradiation induced defects and temperature in the conducting properties of single-walled (10,10) carbon nanotubes has been analyzed by means of a first-principles appr…