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Phase Stability and Raman/IR Signatures of Ni-Doped MoS from Density-Functional Theory Studies
Enrique Guerrero, Rijan Karkee, David A. Strubbe
Ni-doped MoS is a layered material with useful tribological, optoelectronic, and catalytic properties. Experiment and theory on doped MoS has focused mostly on monolayers o…
Enhanced interlayer interactions in Ni-doped MoS, and structural and electronic signatures of doping site
Rijan Karkee, Enrique Guerrero, David A. Strubbe
The crystal structure of MoS with strong covalent bonds in plane and weak Van der Waals interactions out of plane gives rise to interesting properties for applications such as…
Intercalation Leads to Inverse Layer Dependence of Friction on Chemically Doped MoS_{2}
Ogulcan Acikgoz, Enrique Guerrero, Alper Yanilmaz +4
We present results of atomic-force-microscopy-based friction measurements on Re-doped molybdenum disulfide (MoS2). In stark contrast to the widespread observation of decreasing fri…
The CECAM Electronic Structure Library and the modular software development paradigm
Micael J. T. Oliveira, Nick Papior, Yann Pouillon +34
First-principles electronic structure calculations are very widely used thanks to the many successful software packages available. Their traditional coding paradigm is monolithic,…