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Minimum energy path and atomistic mechanism of the elementary step in oxygen diffusion in silicon: A density-functional study

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Crystalline and correlated phases in two-dimensional transition metal dichalcogenides

Diego José Pasquier

This thesis is dedicated to the study of various aspects of the electronic structure of two-dimensional transition metal dichalcogenides (TMDs) of chemical composition MX

_2

(where M is a transition metal atom and X= S, Se, Te), using a combination of \te ...

EPFL2019

Minimum energy path and atomistic mechanism of the elementary step in oxygen diffusion in silicon: A density-functional study

Graph Chatbot

Chattez avec Graph Search

Nonempirical hybrid functionals for advanced electronic-structure calculations

Extensive Benchmarking of DFT+U Calculations for Predicting Band Gaps

Quantum interference effects of out-of-plane confinement on two-dimensional electron systems in oxides

Learning the electronic density of states in condensed matter

Light-Induced Renormalization of the Dirac Quasiparticles in the Nodal-Line Semimetal ZrSiSe

Electronic structure of pristine and Ni-substituted LaFeO3 from near edge x-ray absorption fine structure experiments and first-principles simulations

Pulay forces in density-functional theory with extended Hubbard functionals: From nonorthogonalized to orthogonalized manifolds

Large-scale synthesis of crystalline g-C3N4 nanosheets and high-temperature H-2 sieving from assembled films

Crystalline and correlated phases in two-dimensional transition metal dichalcogenides

Alignment of energy levels in amorphous oxides and at semiconductor-water interfaces

Quantum interference effects of out-of-plane confinement on two-dimensional electron systems in oxides

Extensive Benchmarking of DFT+U Calculations for Predicting Band Gaps

Crystalline and correlated phases in two-dimensional transition metal dichalcogenides

Nonempirical hybrid functionals for advanced electronic-structure calculations

Electronic structure of pristine and Ni-substituted LaFeO3 from near edge x-ray absorption fine structure experiments and first-principles simulations

Light-Induced Renormalization of the Dirac Quasiparticles in the Nodal-Line Semimetal ZrSiSe

Learning the electronic density of states in condensed matter

Large-scale synthesis of crystalline g-C3N4 nanosheets and high-temperature H-2 sieving from assembled films

Alignment of energy levels in amorphous oxides and at semiconductor-water interfaces

Pulay forces in density-functional theory with extended Hubbard functionals: From nonorthogonalized to orthogonalized manifolds