Publications related to Aufbau principle

Related publications (13)

Pivotal Role of Intersite Hubbard Interactions in Fe-Doped alpha-MnO2

We present a first-principles investigation of the structural, electronic, and magnetic properties of the pristine and Fe-doped alpha-MnO2 using density-functional theory with extended Hubbard functionals. The onsite U and intersite V Hubbard parameters ar ...

AMER CHEMICAL SOC2022

Weakness of Correlation Effect Manifestation in BaNi2As2: An ARPES and LDA plus DMFT Study

Daniil Yevtushynsky

The electronic spectral function of BaNi2As2 is investigated using both angle-resolved photoemission spectroscopy (ARPES) and a combined computational scheme of local density approximation and dynamical mean-field theory (LDA + DMFT). In contrast to the we ...

AMER CHEMICAL SOC2021

Sub-Kelvin stereodynamics of the Ne(3P2)+N2 reaction

Andreas Osterwalder, Junwen Zou, Sean Dennis Steven Gordon

We present an experimental study of the low-energy stereodynamics of the Ne(3P2)+N2 reaction. Supersonic expansions of the two reactants are superposed in a merged beam experiment, where individual velocity control of the two beams allows us to reach avera ...

AMER PHYSICAL SOC2019

Differential steric effects in the inelastic scattering of NO(X) plus Ar: spin-orbit changing transitions

Sean Dennis Steven Gordon

Spin-orbit changing transitions for bond-axis oriented collisions of NO(X) with Ar have been investigated with full quantum state selection via a crossed molecular beam experiment at collision energies of 532 cm(-1) and 651 cm(-1). NO(X) molecules were sel ...

2019

Features of proteolytic properties of tetraphenylporphyrin complex with lanthanide group metals

Demetallation of metalloporphyrin molecules is one of the essential degradation reactions in photosynthesis. The effect of metalloporphyrin nature on removal of central metals from tetraphenylporphyrin complexes based on lanthanide group metals (Dy, Er, Lu ...

2018

Theory And Practice Of Uncommon Molecular Electronic Configurations

Anne-Clémence Corminboeuf, Ganna Gryn'ova

The electronic conﬁguration of the molecule is the foundation of its structure and reactivity. The spin state is one of the key characteristics arising from the ordering of electrons within the molecule’s set of orbitals. Organic molecules that have open-s ...

Wiley-Blackwell2015

Aging of asymmetric dynamics on the random energy model

Jean-Christophe Mourrat

We show aging of Glauber-type dynamics on the random energy model, inthe sense that we obtain the annealed scaling limits of the clock process and of theage process. The latter encodes the Gibbs weight of the configuration occupied by thedynamics. Both lim ...

Springer2015

Impact of saturation on the polariton renormalization in III-nitride based planar microcavities

Nicolas Grandjean, Jean-François Carlin, Eric Feltin, Raphaël Butté, Jacques Levrat, Georg Rossbach

It has been widely observed that an increasing carrier density in a strongly coupled semiconductor microcavity (MC) alters the dispersion of cavity polaritons, below and above the condensation threshold. The interacting nature of cavity polaritons stems fr ...

Amer Physical Soc2013

Low-temperature spin dynamics of a valence bond glass in Ba2YMoO6

Henrik Moodysson Rønnow, Julian Piatek

We carried out ac magnetic susceptibility measurements and muon spin relaxation spectroscopy on the cubic double perovskite Ba2YMoO6, down to 50 mK. Below similar to 1 K the muon relaxation is typical of a magnetic insulator with a spin-liquid type ground ...

Institute of Physics (IoP) and Deutsche Physikalische Gesellschaft2013

Pre-selection of optical transitions in rare-earth ions in crystals perspective for quantum information processing

Serguei Sekatski

A systematic analysis of decoherence rates due to electron-phonon interactions for optical transitions of rare-earth dopant ions in crystals is presented in the frame of the point charge model. For this model, the large value of any one of the matrix eleme ...

Taylor & Francis2012

Spatial inhomogeneity in RFeAsO1-xFx (R = Pr, Nd) determined from rare-earth crystal-field excitations

Chao Wang, Henrik Moodysson Rønnow

We report inelastic neutron-scattering measurements of crystal-field transitions in PrFeAsO, PrFeAsO0.87F0.13, and NdFeAsO0.85F0.15. Doping with fluorine produces additional crystal-field excitations, providing evidence that there are two distinct charge e ...

2011

Ultrafast Optical and X-ray Absorption Studies of Solvation Dynamics

Van Thai Pham

Solvation dynamics, the process of solvent reorganization upon electronic excitation of a solute, is central to our understanding chemical reactions in liquid phase. Ultrafast optical studies of solvation dynamics have so far been carried out on polyatomic ...

EPFL2010

Electronic Structure of Surface-supported Bis(phthalocyaninato) terbium(III) Single Molecular Magnets

Klaus Kern

The electronic structure of isolated bis(phthalocyaninato) terbium(ill) molecules, a novel single-molecular-magnet (SMM), supported on the Cu(111) surface has been characterized by density functional theory and scanning tunneling spectroscopy. These studie ...

American Chemical Society (ACS)2008