Publications related to Electronic correlation

Light-Induced Renormalization of the Dirac Quasiparticles in the Nodal-Line Semimetal ZrSiSe

Majed Chergui, Marco Grioni, Arnaud Magrez, Helmuth Berger, Philippe Bugnon, Alberto Crepaldi, Luca Moreschini, Simon Karl Moser, Gianmarco Gatti, Serhii Polishchuk

In nodal-line semimetals, linearly dispersing states form Dirac loops in the reciprocal space with a high degree of electron-hole symmetry and a reduced density of states near the Fermi level. The result is reduced electronic screening and enhanced correla ...

2020

Small Electron Polarons in CsPbBr3: Competition between Electron Localization and Delocalization

Alfredo Pasquarello, Stefano Falletta, Julia Anna Wiktor

We study the nature of excess electrons in CsPbBr3 and identify several single and double polaronic states. We emphasize the importance of proper inclusion of the self-interaction corrections for the stability of small electron polarons in this material. W ...

AMER CHEMICAL SOC2020

Magnetic exchange interactions in monolayer CrI3 from many-body wavefunction calculations

Oleg Yazyev, Ravi Yadav, Michele Pizzochero

The marked interplay between the crystalline, electronic, and magnetic structure of atomically thin magnets has been regarded as the key feature for designing next-generation magneto-optoelectronic devices. In this respect, a detailed understanding of the ...

IOP PUBLISHING LTD2020

The ONETEP linear-scaling density functional theory program

Edward Baxter Linscott

We present an overview of the onetep program for linear-scaling density functional theory (DFT) calculations with large basis set (plane-wave) accuracy on parallel computers. The DFT energy is computed from the density matrix, which is constructed from spa ...

AMER INST PHYSICS2020

Preferential out-of-plane conduction and quasi-one-dimensional electronic states in layered 1T-TaS2

László Forró, Alla Arakcheeva, Luka Ciric, Helmuth Berger, Philip Johannes Walter Moll, Ana Akrap, Andrea Pisoni, Konstantin Semeniuk

Layered transition metal dichalcogenides (TMDs) are commonly classified as quasi-two-dimensional materials, meaning that their electronic structure closely resembles that of an individual layer, which results in resistivity anisotropies reaching thousands. ...

2020

Ultrafast Intersystem Crossing and Structural Dynamics of [Pt(ppy)(mu-(t)Bu(2)pz)](2)

Majed Chergui, Lars-Hendrik Mewes, Rebecca Ann Ingle

Intersystem crossing (ISC) rates of transition-metal complexes are determined by the complex interplay of a molecule's electronic and structural dynamics. To broaden our understanding of these key factors, we investigate the case of the prototypical d(8)-d ...

AMER CHEMICAL SOC2020

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

Tuning ferromagnetism at room temperature by visible light

László Forró, Endre Horvath, Xavier François Mettan, Bálint Náfrádi, Andrea Pisoni, Massimo Spina, Péter Szirmai

Most digital information today is encoded in the magnetization of ferromagnetic domains. The demand for ever-increasing storage space fuels continuous research for energy-efficient manipulation of magnetism at smaller and smaller length scales. Writing a b ...

NATL ACAD SCIENCES2020

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Electronic correlation

Light-Induced Renormalization of the Dirac Quasiparticles in the Nodal-Line Semimetal ZrSiSe

Small Electron Polarons in CsPbBr3: Competition between Electron Localization and Delocalization

Adiabatic motion and statistical mechanics via mass-zero constrained dynamics

Magnetic exchange interactions in monolayer CrI3 from many-body wavefunction calculations

Mott Physics Beyond the Heisenberg Model

The ONETEP linear-scaling density functional theory program

Preferential out-of-plane conduction and quasi-one-dimensional electronic states in layered 1T-TaS2

Ultrafast Intersystem Crossing and Structural Dynamics of [Pt(ppy)(mu-(t)Bu(2)pz)](2)

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

Tuning ferromagnetism at room temperature by visible light

Graph Chatbot

Chat with Graph Search

Small Electron Polarons in CsPbBr3: Competition between Electron Localization and Delocalization

Mott Physics Beyond the Heisenberg Model

Adiabatic motion and statistical mechanics via mass-zero constrained dynamics

Ultrafast Intersystem Crossing and Structural Dynamics of [Pt(ppy)(mu-(t)Bu(2)pz)](2)

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

The ONETEP linear-scaling density functional theory program

Magnetic exchange interactions in monolayer CrI3 from many-body wavefunction calculations

Tuning ferromagnetism at room temperature by visible light

Light-Induced Renormalization of the Dirac Quasiparticles in the Nodal-Line Semimetal ZrSiSe

Preferential out-of-plane conduction and quasi-one-dimensional electronic states in layered 1T-TaS2