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Modular implementation of the linear and cubic-scaling orbital minimization methods in electronic structure codes using atomic orbitals
Irina V. Lebedeva, Alberto Garcia, Emilio Artacho +1
We present a code modularization approach to design efficient and massively parallel cubic and linear-scaling solvers for electronic structure calculations using atomic orbitals. T…
Anisotropic features in the electronic structure of the two-dimensional transition metal trichalcogenide TiS: electron doping and plasmons
J. A. Silva-Guillén, E. Canadell, P. Ordejón +2
Analysis of the band structure of TiS single-layers suggests the possibility of changing their physical behaviour by injecting electron carriers. The anisotropy of the valence…
Electronic structure of -NbSe single-layers in the CDW state
J. A. Silva-Guillén, P. Ordejón, F. Guinea +1
A density functional theory study of NbSe single-layers in the normal non-modulated and the CDW states is reported. We show that, in the single layer, the CDW barely…
Electronic properties of single-layer and multilayer transition metal dichalcogenides ( Mo, W and S, Se)
R. Roldán, J. A. Silva-Guillén, M. P. López-Sancho +3
Single- and few-layer transition metal dichalcogenides have recently emerged as a new family of layered crystals with great interest, not only from the fundamental point of view, b…
Tight-binding model and direct-gap/indirect-gap transition in single-layer and multi-layer MoS
E. Cappelluti, R. Roldán, J. A. Silva-Guillén +2
In this paper we present a paradigmatic tight-binding model for single-layer as well as for multi-layered semiconducting MoS and similar transition metal dichalcogenides. We sh…
Performance of local orbital basis sets in the self-consistent Sternheimer method for dielectric matrices of extended systems
Hannes Hübener, Miguel A. Pérez-Osorio, Pablo Ordejón +1
We present a systematic study of the performance of numerical pseudo-atomic orbital basis sets in the calculation of dielectric matrices of extended systems using the self-consiste…