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

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

Nicola Marzari, Iurii Timrov, Artur Braun, Matteo Cococcioni, Xinyu Zhang, Daniele Passerone, Piyush Agrawal

We present a joint theoretical and experimental study of the oxygen K-edge spectra for LaFeO3 and homovalent Ni-substituted LaFeO3 (LaFe0.75Ni0.25O3), using first-principles simulations based on density-functional theory with extended Hubbard functionals a ...

AMER PHYSICAL SOC2020

Deterministic and Statistical Approaches to Quantum Chemistry

Alberto Fabrizio

The field of quantum chemistry has recently undergone a series of paradigm shifts, including a boom in machine learning applications that target the electronic structure problem. Along with these technological innovations, the community continues to identi ...

EPFL2020

UV and IR Spectroscopy of Transition Metal–Crown Ether Complexes in the Gas Phase: Mn2+(benzo-15-crown-5)(H2O)0–2

Thomas Rizzo, Yoshiya Inokuchi

Ultraviolet photodissociation (UVPD) and IR–UV double-resonance spectroscopy are performed for bare and microhydrated complexes of Mn2+(benzo-15-crown-5), Mn2+(B15C5)(H2O)n (n = 0–2), under cold (∼10 K) gas-phase conditions. Density functional theory (DFT) ...

2019

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

Magnetic Properties of Nanocomposites

Yves Leterrier

The magnetic properties of various families of nanocomposite materials containing nanoparticles of transition metals or transition-metal compounds are reviewed here. The investigated magnetic nanocomposites include materials produced either by dissolving a ...

2019

Ultrafast Broadband Fluorescence Up-conversion Study of the Electronic Relaxation of Metalloporphyrins

Majed Chergui, Andrea Cannizzo, Olivier Christian Bräm

We present a systematic study of the ultrafast fluorescence with broadband detection and similar to 110 fs resolution of 5,10,15,20-tetraphenylporphin (TPP) and 2,3,7,8,12,13,17,18-oc-taethylporphin (OEP), with open 3d-shell metals. We also revisit the cas ...

AMER CHEMICAL SOC2019

Synthesis and Physical Properties of 3d, 4d and 5d Transition Metal Compounds

Lin Yang

In this thesis I study the synthesis and basic physical properties characterization on 3

d

, 4

d

and 5

d

transition metal compounds. Great success has been obtained in 3

d

transition metal compounds, in which the electric states are well localized due t ...

EPFL2017

Transition metal compounds represent a unique class of solids characterized by a surprising richness of physical properties. They display many phenomena and represent the main area of interest for the research on strongly correlated materials. Many novel i ...

EPFL2017

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

Strong paramagnon scattering in single atom Pd contacts

Klaus Kern, Markus Ternes, Uta Schlickum, Peter Wahl, Ivan Pentegov, Verena Katharina Schendel

Among all transition metals, palladium (Pd) has the highest density of states at the Fermi energy at low temperatures yet does not fulfill the Stoner criterion for ferromagnetism. However, close proximity to magnetism renders it a nearly ferromagnetic meta ...

Amer Physical Soc2017

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

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

Deterministic and Statistical Approaches to Quantum Chemistry

UV and IR Spectroscopy of Transition Metal–Crown Ether Complexes in the Gas Phase: Mn2+(benzo-15-crown-5)(H2O)0–2

Crystalline and correlated phases in two-dimensional transition metal dichalcogenides

Magnetic Properties of Nanocomposites

Ultrafast Broadband Fluorescence Up-conversion Study of the Electronic Relaxation of Metalloporphyrins

Synthesis and Physical Properties of 3d, 4d and 5d Transition Metal Compounds

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

Strong paramagnon scattering in single atom Pd contacts

Synthesis and Physical Properties of 3d, 4d and 5d Transition Metal Compounds

Deterministic and Statistical Approaches to Quantum Chemistry

Magnetic Properties of Nanocomposites

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

Crystalline and correlated phases in two-dimensional transition metal dichalcogenides

UV and IR Spectroscopy of Transition Metal–Crown Ether Complexes in the Gas Phase: Mn2+(benzo-15-crown-5)(H2O)0–2

Ultrafast Broadband Fluorescence Up-conversion Study of the Electronic Relaxation of Metalloporphyrins

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

Strong paramagnon scattering in single atom Pd contacts