Publications related to Murunskite - a new class of functional material

Excitonic effects in two-dimensional TiSe2 from hybrid density functional theory

Transition metal dichalcogenides (TMDs), whether in bulk or in monolayer form, exhibit a rich variety of charge-density-wave (CDW) phases and stronger periodic lattice distortions. While the actual role of nesting has been under debate, it is well understo ...

AMER PHYSICAL SOC2018

Sizable Excitonic Effects Undermining the Photocatalytic Efficiency of beta-Cu2V2O7

Alfredo Pasquarello, Raffaella Buonsanti, Julia Anna Wiktor, Mariateresa Scarongella, Igor Reshetnyak, Michal Stanislaw Strach

Copper vanadates have been proposed as promising photoanodes for water-splitting photoelectrochemical cells, but their performance has recently been shown to be severely limited. To understand this behavior, we study the electronic structure and the optica ...

2018

Hydrogen Diffusion and Trapping in α-Iron: The Role of Quantum and Anharmonic Fluctuations

Michele Ceriotti, Bingqing Cheng

We investigate the thermodynamics and kinetics of a hydrogen interstitial in magnetic α-iron, taking account of the quantum fluctuations of the proton as well as the anharmonicities of lattice vibrations and hydrogen hopping. We show that the diffusivity o ...

2018

Core-Shell Structure of Organic Crystalline Nanoparticles Determined by Relayed Dynamic Nuclear Polarization NMR

David Lyndon Emsley, Arthur César Pinon, Jasmine Viger-Gravel

The structure of crystalline nanoparticles (CNPs) is determined using dynamic nuclear polarization (DNP) enhanced NMR spectroscopy experiments. The CNPs are composed of a crystalline core containing an active pharmaceutical ingredient (compound P), coated ...

AMER CHEMICAL SOC2018

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

High-Temperature Ferrimagnetism with Large Coercivity and Exchange Bias in the Partially Ordered 3d/5d Hexagonal Perovskite Ba2Fe1.12Os0.88O6

Philip Pattison

Double perovskite oxides A(2)BB'O-6 combining 3d and 4d or 5d transition metal ions at the B and B' sites feature a variety of magnetic and magneto-electric properties. Targeting Ba2FeOsO6, we synthesized powder samples of nonstoichiometric Ba2Fe1.12Os0.88 ...

American Chemical Society2017

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

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

Neutron spectroscopy in the layered quantum magnet SrCu₂(BO₃)₂ and in transition metal phosphorus trisulfides (MPS₃)

Diane Virginie Marie Lançon

Collective magnetic excitations are a fascinating aspect of condensed matter physics, where neutron scattering can provide valuable insight into the magnetic properties of physical realisations of model systems. This thesis focuses on the excitation spectr ...

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

Murunskite - a new class of functional material

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Excitonic effects in two-dimensional TiSe2 from hybrid density functional theory

Sizable Excitonic Effects Undermining the Photocatalytic Efficiency of beta-Cu2V2O7

Hydrogen Diffusion and Trapping in α-Iron: The Role of Quantum and Anharmonic Fluctuations

Core-Shell Structure of Organic Crystalline Nanoparticles Determined by Relayed Dynamic Nuclear Polarization NMR

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

High-Temperature Ferrimagnetism with Large Coercivity and Exchange Bias in the Partially Ordered 3d/5d Hexagonal Perovskite Ba2Fe1.12Os0.88O6

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

Spectroscopic Studies of the Electronic Structure in Layered Cuprates and Ruthenates

Neutron spectroscopy in the layered quantum magnet SrCu₂(BO₃)₂ and in transition metal phosphorus trisulfides (MPS₃)

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

High-Temperature Ferrimagnetism with Large Coercivity and Exchange Bias in the Partially Ordered 3d/5d Hexagonal Perovskite Ba2Fe1.12Os0.88O6

Spectroscopic Studies of the Electronic Structure in Layered Cuprates and Ruthenates

Neutron spectroscopy in the layered quantum magnet SrCu₂(BO₃)₂ and in transition metal phosphorus trisulfides (MPS₃)

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

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

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

Sizable Excitonic Effects Undermining the Photocatalytic Efficiency of beta-Cu2V2O7

Excitonic effects in two-dimensional TiSe2 from hybrid density functional theory

Hydrogen Diffusion and Trapping in α-Iron: The Role of Quantum and Anharmonic Fluctuations

Core-Shell Structure of Organic Crystalline Nanoparticles Determined by Relayed Dynamic Nuclear Polarization NMR