Concept

Crystal field theory

Related publications (160)

A Mesoionic Diselenolene Anion and the Corresponding Radical Dianion

Rosario Scopelliti, Kay Severin, Farzaneh Fadaei Tirani, Andrzej Sienkiewicz, Abdusalom Suleymanov, Zhaowen Dong, Cesare Berton

Dichalcogenolenes are archetypal redox non-innocent ligands with numerous applications. Herein, we describe a diselenolene ligand with fundamentally different electronic properties. By selenation of a C2-protected imidazolium salt, we have prepared a mesoi ...

2022

Optical spectroscopy of earth-abundant zinc pnictides for photovoltaics

Elias Zsolt Stutz

Zinc phosphide (Zn3P2) is an earth-abundant semiconductor with promising properties for applications as an absorber in photovoltaics. To beat the 40 years old record power conversion efficiency of solar cells made with this material, a deep understanding o ...

EPFL2022

Spinor GW /Bethe-Salpeter calculations in BerkeleyGW: Implementation, symmetries, benchmarking, and performance

Oleg Yazyev, Manish Jain

Computing the GW quasiparticle band structure and Bethe-Salpeter equation (BSE) absorption spectra for materials with spin-orbit coupling have commonly been done by treating GW corrections and spin-orbit coupling (SOC) as separate perturbations to density- ...

AMER PHYSICAL SOC2022

Facet Engineering for Stable, Efficient Perovskite Solar Cells

Facet engineering is an important strategy for tuning the physical, chemical, and electronic properties of a crystal surface, and it also provides an effective route to improve the device performance in many fields. Complex crystal structures with rough mo ...

AMER CHEMICAL SOC2022

Resonant Inelastic X-ray Scattering Studies of Low-Dimensional and Frustrated 3d Transition-Metal Oxides

Yi Tseng

3d transition-metal oxide materials with strong electron correlations and low dimensionality give rise to emerging exotic phases. Resonant inelastic X-ray scattering (RIXS) has developed as a powerful spectroscopic tool for probing the collective excitatio ...

EPFL2021

Coarse graining and large-N behavior of the d-dimensional N-clock model

Matthias Ruf

We study the asymptotic behavior of the N-clock model, a nearest neighbors ferromagnetic spin model on the d-dimensional cubic epsilon-lattice in which the spin field is constrained to take values in a discretization S-N of the unit circle S-1 consisting o ...

2021

A Magic Angle Spinning Activated O-17 DNP Raser

David Lyndon Emsley, Michael Allan Hope, Snaedis Björgvinsdóttir

In the raser effect, a sample spontaneously emits continuous radiofrequency radiation, allowing exceptionally narrow NMR line widths to be recorded without applying pulses. To achieve this phenomenon, a large negative magnetization must be induced, which w ...

AMER CHEMICAL SOC2021

Stabilization of high-spin Mn ions in tetra-pyrrolic configuration on copper

Magalí Alejandra Lingenfelder

By means of Mn-Cu transmetalation, we incorporated Mn atoms in an array of TCNQ (7,7,8,8-tetracyanoquinodimethane) grown on Cu(100), forming a long range ordered and commensurate metal-organic coordination network (MOCN). Preliminary Sn alloying of the Cu( ...

ELSEVIER2021

Crystal electric field excitations in the quantum spin liquid candidate NaErS2

Christian Rüegg, Daniel Biner, Shang Gao

The delafossite family of compounds with a triangular lattice of rare earth ions has been recently proposed as a candidate host for quantum spin liquid (QSL) states. To realize QSLs, the crystal electric field (CEF) ground state of the rare earth ions shou ...

AMER PHYSICAL SOC2020

Optical absorption properties of metal-organic frameworks: solid stateversusmolecular perspective

Berend Smit, Ivano Tavernelli, Maria Fumanal Quintana

The vast chemical space of metal and ligand combinations in Transition Metal Complexes (TMCs) gives rise to a rich variety of electronic excited states with local and non-local character such as intra-ligand (IL), metal-centered (MC), metal-to-ligand (MLCT ...

2020

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