Ab initio quantum simulation in solid state chemistry
R Dovesi, B Civalleri, C Roetti… - Reviews in …, 2005 - Wiley Online Library
Chapter 1 provides a tutorial on calculating structures, properties and energies of solid state
chemical systems using ab initio quantum methods. Concepts covering the direct lattice …
chemical systems using ab initio quantum methods. Concepts covering the direct lattice …
Low energy implantation into transition-metal dichalcogenide monolayers to form Janus structures
Atomically thin two-dimensional (2D) materials face significant energy barriers for synthesis
and processing into functional metastable phases such as Janus structures. Here, the …
and processing into functional metastable phases such as Janus structures. Here, the …
Effective electron mobility in Si inversion layers in metal–oxide–semiconductor systems with a high-κ insulator: The role of remote phonon scattering
The high dielectric constant of insulators currently investigated as alternatives to SiO 2 in
metal–oxide–semiconductor structures is due to their large ionic polarizability. This is …
metal–oxide–semiconductor structures is due to their large ionic polarizability. This is …
On-surface synthesis and characterization of 9-atom wide armchair graphene nanoribbons
The bottom-up approach to synthesize graphene nanoribbons strives not only to introduce a
band gap into the electronic structure of graphene but also to accurately tune its value by …
band gap into the electronic structure of graphene but also to accurately tune its value by …
First-principles Raman spectra of MoS 2, WS 2 and their heterostructures
Raman spectra of MoS2, WS2, and their heterostructures are studied by density functional
theory. We quantitatively reproduce existing experimental data and present evidence that …
theory. We quantitatively reproduce existing experimental data and present evidence that …
Lattice vibrations and Raman scattering in two-dimensional layered materials beyond graphene
We review lattice vibrational modes in atomically thin two-dimensional (2D) layered
materials, focusing on 2D materials beyond graphene, such as group VI transition metal …
materials, focusing on 2D materials beyond graphene, such as group VI transition metal …
Low-frequency shear and layer-breathing modes in Raman scattering of two-dimensional materials
Ever since the isolation of single-layer graphene in 2004, two-dimensional layered
structures have been among the most extensively studied classes of materials. To date, the …
structures have been among the most extensively studied classes of materials. To date, the …
Calculation of the vibration frequencies of α‐quartz: The effect of Hamiltonian and basis set
The central‐zone vibrational spectrum of α‐quartz (SiO2) is calculated by building the
Hessian matrix numerically from the analytical gradients of the energy with respect to the …
Hessian matrix numerically from the analytical gradients of the energy with respect to the …
Chalcogenide perovskites–an emerging class of ionic semiconductors
We report the synthesis and characterization of a novel class of ionic semiconductor
materials–inorganic chalcogenide perovskites. Several different compounds including …
materials–inorganic chalcogenide perovskites. Several different compounds including …
Colossal ultraviolet photoresponsivity of few-layer black phosphorus
Black phosphorus has an orthorhombic layered structure with a layer-dependent direct band
gap from monolayer to bulk, making this material an emerging material for photodetection …
gap from monolayer to bulk, making this material an emerging material for photodetection …