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

Hallmarks of Hunds coupling in the Mott insulator Ca2RuO4

Henrik Moodysson Rønnow, Marco Grioni, Johan Juul Chang, Simon Karl Moser, Gianmarco Gatti, Claudia Giuseppina Fatuzzo

A paradigmatic case of multi-band Mott physics including spin-orbit and Hund's coupling is realized in Ca2RuO4. Progress in understanding the nature of this Mott insulating phase has been impeded by the lack of knowledge about the low-energy electronic str ...

2017

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

Indium selenide: an insight into electronic band structure and surface excitations

Davide Campi

We have investigated the electronic response of single crystals of indium selenide by means of angle-resolved photoemission spectroscopy, electron energy loss spectroscopy and density functional theory. The loss spectrum of indium selenide shows the direct ...

Nature Publishing Group2017

Influence of structural and electrostatic disorder on transport properties of monolayers of two-dimensional semiconductors

Dmitry Ovchinnikov

Two-dimensional (2D) materials are under intensive investigation recently due to variety of electronic properties, ranging from insulators (h-BN) to semi-metals (graphene), semiconductors (MoS2, WSe2) with wide variability of band-gap and correlated phases ...

EPFL2017

Implications of the DFT plus U method on polaron properties in energy materials

Amina Matt

To model polaronic behavior in strongly correlated transition-metal oxideswith ab initio methods, one typically requires a level of theory beyond that of local density or general gradient density functional theory (DFT) approximations to account for the st ...

Amer Physical Soc2017

Fixed Energy X-ray Absorption Voltammetry and Extended X-ray Absorption fine Structure of Ag nanoparticle electrodes

Christos Comninellis

FEXRAV (Fixed Energy X-ray Absorption Voltammetry) has been recently introduced as a powerful tool in electrochemistry. It consists in measuring the X-ray absorption coefficient at a fixed X-ray energy while the electrochemical potential of the material un ...

Elsevier Science Sa2016

Ab initio Electronic Structure of Liquid Water

Alfredo Pasquarello, Wei Chen, Giacomo Francesco Leonardo Miceli, Francesco Ambrosio

Self-consistent GW calculations with efficient vertex corrections are employed to determine the electronic structure of liquid water. Nuclear quantum effects are taken into account through ab initio path-integral molecular dynamics simulations. We reveal a ...

American Physical Society2016

First-principles determination of defect energy levels through hybrid density functionals and GW

Alfredo Pasquarello, Wei Chen

In this topical review, we discuss recent progress in electronic-structure methods for calculating defect energy levels in semiconductors and insulators. We concentrate mainly on two advanced electronic-structure schemes, namely hybrid density functional t ...

Institute of Physics2015

Atomic Scale Microstructure and Properties of Se-Deficient Two-Dimensional MoSe2

Andras Kis, Oleg Yazyev, Hannu-Pekka Komsa, Ming-Wei Chen, Artem Pulkin

We study the atomic scale microstructure of non-stoichiometric two-dimensional(2D) transition metal dichalcogenide MoSe2-x, by employing aberration-corrected high-resolution transmission electron microscopy. We show that a Se-deficit in single layers of Mo ...

Amer Chemical Soc2015

Nearly free electrons in a 5d delafossite oxide metal

Philip Johannes Walter Moll

Understanding the role of electron correlations in strong spin-orbit transition-metal oxides is key to the realization of numerous exotic phases including spin-orbit–assisted Mott insulators, correlated topological solids, and prospective new high-temperat ...

2015

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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Hallmarks of Hunds coupling in the Mott insulator Ca2RuO4

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

Indium selenide: an insight into electronic band structure and surface excitations

Influence of structural and electrostatic disorder on transport properties of monolayers of two-dimensional semiconductors

Implications of the DFT plus U method on polaron properties in energy materials

Fixed Energy X-ray Absorption Voltammetry and Extended X-ray Absorption fine Structure of Ag nanoparticle electrodes

Ab initio Electronic Structure of Liquid Water

First-principles determination of defect energy levels through hybrid density functionals and GW

Atomic Scale Microstructure and Properties of Se-Deficient Two-Dimensional MoSe2

Nearly free electrons in a 5d delafossite oxide metal

Hallmarks of Hunds coupling in the Mott insulator Ca2RuO4

Implications of the DFT plus U method on polaron properties in energy materials

Influence of structural and electrostatic disorder on transport properties of monolayers of two-dimensional semiconductors

Nearly free electrons in a 5d delafossite oxide metal

First-principles determination of defect energy levels through hybrid density functionals and GW

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

Fixed Energy X-ray Absorption Voltammetry and Extended X-ray Absorption fine Structure of Ag nanoparticle electrodes

Indium selenide: an insight into electronic band structure and surface excitations

Atomic Scale Microstructure and Properties of Se-Deficient Two-Dimensional MoSe2

Ab initio Electronic Structure of Liquid Water