Publications associées à High-throughput determination of Hubbard U and Hund J values for transition metal oxides via the linear response formalism

Publications associées (14)

Excited-state band structure mapping

Angle-resolved photoelectron spectroscopy is an extremely powerful probe of materials to access the occupied electronic structure with energy and momentum resolution. However, it remains blind to those dynamic states above the Fermi level that determine te ...

2022

Molecular Electronic Study of Spiro-[cyclopenta[1,2-b:5,4-b ']dithiophene-4,9 '-fluorene] Derivatives: Route to Decent Hole-Transporting Materials

Mohammad Khaja Nazeeruddin, Peng Gao, Michael Saliba, Peng Gao

Spiro-type molecules have been extensively explored as hole-transporting materials (HTMs) in perovskite solar cells (PSCs). However, a closer look at the rule of design of such molecules is missing, and a combined experimental and theoretical study is need ...

AMER CHEMICAL SOC2022

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

Iurii Timrov

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

Nonequilibrium charge-density-wave order beyond the thermal limit

Michele Puppin

The interaction of many-body systems with intense light pulses may lead to novel emergent phenomena far from equilibrium. Recent discoveries, such as the optical enhancement of the critical temperature in certain superconductors and the photo-stabilization ...

Nature Research2021

Spin waves in the collinear antiferromagnetic phase of Mn5Si3

Jan Persson

By combining two independent approaches, inelastic neutron-scattering measurements and density-functionaltheory calculations, we study the spin waves in the collinear antiferromagnetic phase (AFM2) of Mn5Si3. We obtain its magnetic ground-state properties ...

AMER PHYSICAL SOC2021

SrCu2(BO3)(2) under pressure: A first-principles study

Frédéric Mila

Using density-functional theory (DFT) band-structure calculations, we study the crystal structure, lattice dynamics, and magnetic interactions in the Shastry-Sutherland magnet SrCu2(BO3)(2) under pressure, concentrating on experimentally relevant pressures ...

2020

Comprehensive modeling of the band gap and absorption spectrum of BiVO4

Alfredo Pasquarello, Francesco Ambrosio, Julia Anna Wiktor, Igor Reshetnyak

We present first-principles calculations of the electronic structure of BiVO4 at various levels of theory. In the calculations, we take into account a series of effects that affect the band gap, i.e., spin-orbit coupling, electron-hole interaction, nuclear ...

2017

Effect of metal cation replacement on the electronic structure of metalorganic halide perovskites: Replacement of lead with alkaline-earth metals

Ulf Anders Hagfeldt, Tor Jesper Jacobsson

Organic and inorganic lead halogen perovskites, and in particular, CH3NH3PbI3, have during the last years emerged as a class of highly efficient solar cell materials. Herein we introduce metalorganic halogen perovskite materials for energy-relevant applica ...

Amer Physical Soc2016

Renormalization of myoglobin-ligand binding energetics by quantum many-body effects

Cédric Weber, David Daniel O'Regan

We carry out a first-principles atomistic study of the electronic mechanisms of ligand binding and discrimination in the myoglobin protein. Electronic correlation effects are taken into account using one of the most advanced methods currently available, na ...

National Academy of Sciences2014

Dilute-Nitride Low-Dimensional Nanostructures Formed on Non-Planar Substrates

Romain Carron

The properties of semiconductors heterostructures of nanoscopic dimensions change from that of bulk material according to the rules of quantum mechanics. The planar quantum wells (QWs) are widely used in various diode and laser devices thanks to the relati ...

EPFL2013

Insights into Intrastrand Cross-Link Lesions of DNA from QM/MM Molecular Dynamics Simulations

Ursula Röthlisberger

DNA damages induced by oxidative intrastrand cross-links have been the subject of intense research during the past decade. Yet, the currently available experimental protocols used to isolate such lesions only allow to get structural information about linke ...

2012

Topography and work function measurements of thin MgO(001) films on Ag(001) by nc-AFM and KPFM

Marina Pivetta

The surface topography and local surface work function of ultrathin MgO(001) films on Ag(001) have been studied by noncontact atomic force microscopy (nc-AFM) and Kelvin probe force microscopy (KPFM). First principles calculations have been used to explain ...

2010

Assessing the atomic contribution to the Rashba spin-orbit splitting in surface alloys: Sb/Ag(111)

Klaus Kern, Marco Grioni, Luca Moreschini

We have studied the electronic structure of the Ag(111)(root 3x root 3)R30 degrees-Sb surface alloy by angle-resolved photoemission. We find two hybrid surface bands, similar to the isostructural Ag(111)-Bi interface. The spin-orbit coupling induced spin s ...

2009

Revisiting the electronic structure of phosphazenes

Paul Joseph Dyson

Natural bond orbital (NBO) and topological electron density analyses have been used to investigate the electronic structure of phosphazenes [N3P3R6] (R = H, F, Cl, Br, CH3, CF3, N(C2H4< ...

2005