May 3, 2021
A first-principles study of the effects of atom impurities, defects, strain, electric field and layer thickness on the electronic and magnetic properties of the C2N nanosheet
A. Bafekry, C. Stampfl, M. Ghergherehchi, and S. F. Shayesteh
May 3, 2021
The role of water on the electronic transport in graphene nanogap devices designed for DNA sequencing
E. D. Martins, R. G. Amorim, G. T. Feliciano, R. H. Scheicher, and A. R. Rocha
May 3, 2021
Catalytic formation of narrow Nb nanowires inside carbon nanotubes
D. Liu and D. Tomanek
May 3, 2021
Hydrogen-dominated metal-free growth of graphitic-nitrogen doped graphene with n-type transport behaviors
J. Yang, W. Z. He, Q. Q. Jiang, Z. H. Chen, H.x. Ju, X. D. Xue, Z. P. Xu, P.A. Hu, and G. Yu
May 3, 2021
Electronic and magnetic properties of pentagonal nanoribbons
J. D. Correa, M. Pacheco, S. Bravo, and L. Chico
May 3, 2021
Role of knock-on in electron beam induced etching of diamond
M. Fronzi, J. Bishop, A. A. Martin, M. H. N. Assadi, B. Regan, C. Stampfl, I. Aharonovich, M. J...
May 3, 2021
Electronic and structural properties of tetragraphenes
F. M. de Vasconcelos, A. G. Souza, V. Meunier, and E. C. Girao
May 3, 2021
Oxygen intercalated graphene on SiC(0001): Multiphase SiOx layer formation and its influence on graphene electronic properties
I. Antoniazzi, T. Chagas, M. J. S. Matos, L. A. B. Marcal, E. A. Soares, M. S. C. Mazzoni, R. H...
May 3, 2021
Atomistic Modeling of van der Waals Heterostructures with Group-6 and Group-7 Monolayer Transition Metal Dichalcogenides for Near Infrared/Short-wave Infrared Photodetection
D. Saha, A. Varghese, and S. Lodha
May 3, 2021
DNA Sequencing with Single-Stranded DNA Rectification in a Nanogap Gated by N-Terminated Carbon Nanotube Electrodes
I. Djurisic, M. S. Drazic, A. Z. Tomovic, M. Spasenovic, Z. Sljivancanin, V. P. Jovanovic, and R...
May 3, 2021
First-Principles Investigation of the 1T-HfTe2 Nanosheet for Selective Gas Sensing
D. Chakraborty and P. Johari
May 3, 2021
Interface Engineering in Hybrid Iodide CH3NH3PbI3 Perovskites Using Lewis Base and Graphene toward High-Performance Solar Cells
C. J. Yu, Y. H. Kye, U. G. Jong, K. C. Ri, S. H. Choe, J. S. Kim, S. G. Ko, G. I. Ryu, and B. Kim
May 3, 2021
One-Dimensional Fullerene/Porphyrin Cocrystals: Near-Infrared Light Sensing through Component Interactions
T. Wakahara, K. Nagaoka, A. Nakagawa, C. Hirata, Y. Matsushita, K. Miyazawa, O. Ito, Y. Wada, M...
May 3, 2021
Control of Charge Carriers and Band Structure in 2D Monolayer Molybdenum Disulfide via Covalent Functionalization
L.O. Jones, M. A. Mosquera, M. A. Ratner, and G. C. Schatz
May 3, 2021
Importance of Vacancies and Doping in the Hole-Transporting Nickel Oxide Interface with Halide Perovskites
B. Traore, L. Pedesseau, J.C. Blancon, S. Tretiak, A.D. Mohite, J. Even, C. Katan, and M. Kepenekian
May 3, 2021
Large Dzyaloshinskii-Moriya interaction induced by chemisorbed oxygen on a ferromagnet surface
G. Chen, A. Mascaraque, H. Jia, B. Zimmermann, M.C. Robertson, R. Lo Conte, M. Hoffmann, M. A...
May 3, 2021
Proximity effect in a superconductor–topological insulator heterostructure based on first principles
K. Park , G. Csire, and B. Ujfalussy
May 3, 2021
A systematic approach to generating accurate neural network potentials: the case of carbon
Y. Shaidu, E. Kucukbenli, R. Lot, F. Pellegrini, E. Kaxiras, and S. de Gironcoli
April 30, 2021
Solution to the Modified Helmholtz Equation for Arbitrary Periodic Charge Densities
M. Winkelmann, E. Di Napoli, D. Wortmann, and S. Blügel
April 30, 2021
Generating neural network potentials
The scope of this work is the generation of a general purpose potential that can deal - in an unbiased way - with very different carbon polymorphs. At the present time, it is possible to develop custom tailored potential for materials in specific crystal structures, but their accuracy is not transferable to other conformations.
April 29, 2021
MaX Internal Meeting
MaX Community will gather on Friday April 30, 2021 and Tuesday May 3, 2021 to discuss the project's...
April 27, 2021
Spinorial formulation of the GW-BSE equations and spin properties of excitons in two-dimensional transition metal dichalcogenides
In many paradigmatic materials, such as transition metal dichalcogenides, the role played by the...