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

ONETEP plus TOSCAM: Uniting Dynamical Mean Field Theory and Linear-Scaling Density Functional Theory

We introduce the unification of dynamical mean field theory (DMFT) and linear-scaling density functional theory (DFT), as recently implemented in ONETEP, a linear-scaling DFT package, and TOSCAM, a DMFT toolbox. This code can account for strongly correlate ...

2020

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

Unveiling the electronic transformations in the semi-metallic correlated-electron transitional oxide Mo8O23

Marco Grioni, Gianmarco Gatti

Mo8O23 is a low-dimensional chemically robust transition metal oxide coming from a prospective family of functional materials, MoO3-x, ranging from a wide gap insulator (x = 0) to a metal (x = 1). The large number of stoichometric compounds with intermedia ...

2019

Nonempirical hybrid functionals for band gaps of inorganic metal-halide perovskites

Alfredo Pasquarello, Wei Chen, Julia Anna Wiktor, Thomas Bischoff

Nonempirical hybrid functionals are investigated for band-gap predictions of inorganic metal-halide perovskites belonging to the class CsBX3, with B = Ge, Sn, Pb and X = Cl, Br, I. We consider both global and range-separated hybrid functionals and determin ...

2019

Calculated Drude weight and optical gap across the metal-insulator transition in the RVO3 series (R = Sr, Ca, La, Y)

We studied the changes in the optical properties of the RVO3 series (R = Sr, Ca, La, Y) using band structure calculations. These oxides present a transition from a non-magnetic metallic phase in SrVO3-CaVO3, to an antiferromagnetic insulator state in LaVO3 ...

SPRINGER2019

Charge-carrier Dynamics in Metal Oxides and Hybrid Lead Perovskites investigated by Time-Resolved UV and X-ray Spectroscopy

Thomas Charles Henry Rossi

In modern ultrafast optoelectronic technologies based on wide band gap insulators, the non-equilibrium dynamics of photogenerated charges plays a major role. Unravelling the mechanisms of interaction between these charge carriers and their environment is c ...

EPFL2018

Electronic Phase Separation and Dramatic Inverse Band Renormalization in the Mixed-Valence Cuprate LiCu2O2

Marco Grioni, Arnaud Magrez, Helmuth Berger, Philippe Bugnon, Luca Moreschini, Simon Karl Moser, Gianmarco Gatti

We measured, by angle-resolved photoemission spectroscopy, the electronic structure of LiCu2O2, a mixed-valence cuprate where planes of Cu(I) (3d(10)) ions are sandwiched between layers containing one-dimensional edge-sharing Cu(II) (3d(9)) chains. We find ...

Amer Physical Soc2017

Spectroscopic Studies of the Electronic Structure in Layered Cuprates and Ruthenates

Claudia Giuseppina Fatuzzo

In materials where electrons interact strongly, a number of exotic and exciting phenomena arise. The mechanisms at the base of many of these phenomena remain debated, as strongly correlated electron physics represents one of the biggest challenges for mode ...

EPFL2017

Determination of Conduction and Valence Band Electronic Structure of LaTiOxNy Thin Film

Nicola Marzari, Ivano Eligio Castelli, Alexander Wokaun

The nitrogen substitution into the oxygen sites of several oxide materials leads to a reduction of the band gap to the visible-light energy range, which makes these oxynitride semiconductors potential photocatalysts for efficient solar water splitting. Oxy ...

Wiley-V C H Verlag Gmbh2017

Localized holes and delocalized electrons in photoexcited inorganic perovskites: Watching each atomic actor by picosecond X-ray absorption spectroscopy

Majed Chergui, Gloria Capano, Thomas Charles Henry Rossi, Andre Al Haddad, Dominik Kinschel, Lars-Hendrik Mewes, Jakob Grilj, Fabio Giacomo Santomauro, James Michael Budarz

We report on an element-selective study of the fate of charge carriers in photoexcited inorganic CsPbBr3 and CsPb(ClBr)(3) perovskite nanocrystals in toluene solutions using time-resolved X-ray absorption spectroscopy with 80 ps time resolution. Probing th ...

Amer Inst Physics2017

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

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ONETEP plus TOSCAM: Uniting Dynamical Mean Field Theory and Linear-Scaling Density Functional Theory

Crystalline and correlated phases in two-dimensional transition metal dichalcogenides

Unveiling the electronic transformations in the semi-metallic correlated-electron transitional oxide Mo8O23

Nonempirical hybrid functionals for band gaps of inorganic metal-halide perovskites

Calculated Drude weight and optical gap across the metal-insulator transition in the RVO3 series (R = Sr, Ca, La, Y)

Charge-carrier Dynamics in Metal Oxides and Hybrid Lead Perovskites investigated by Time-Resolved UV and X-ray Spectroscopy

Electronic Phase Separation and Dramatic Inverse Band Renormalization in the Mixed-Valence Cuprate LiCu2O2

Spectroscopic Studies of the Electronic Structure in Layered Cuprates and Ruthenates

Determination of Conduction and Valence Band Electronic Structure of LaTiOxNy Thin Film

Localized holes and delocalized electrons in photoexcited inorganic perovskites: Watching each atomic actor by picosecond X-ray absorption spectroscopy

Calculated Drude weight and optical gap across the metal-insulator transition in the RVO3 series (R = Sr, Ca, La, Y)

Unveiling the electronic transformations in the semi-metallic correlated-electron transitional oxide Mo8O23

Crystalline and correlated phases in two-dimensional transition metal dichalcogenides

Determination of Conduction and Valence Band Electronic Structure of LaTiOxNy Thin Film

Spectroscopic Studies of the Electronic Structure in Layered Cuprates and Ruthenates

Charge-carrier Dynamics in Metal Oxides and Hybrid Lead Perovskites investigated by Time-Resolved UV and X-ray Spectroscopy

Localized holes and delocalized electrons in photoexcited inorganic perovskites: Watching each atomic actor by picosecond X-ray absorption spectroscopy

ONETEP plus TOSCAM: Uniting Dynamical Mean Field Theory and Linear-Scaling Density Functional Theory

Nonempirical hybrid functionals for band gaps of inorganic metal-halide perovskites

Electronic Phase Separation and Dramatic Inverse Band Renormalization in the Mixed-Valence Cuprate LiCu2O2