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Mapping Orbital-Resolved Magnetism in Single Lanthanide Atoms

Publications associées (66)

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Helical electronic transitions of spiroconjugated molecules

Marc Hamilton Folkmann Garner

The two pi-systems of allene can combine into helical molecular orbitals (MOs), yet the helicity is lost in the pi-pi* transitions due to excited state mixing. In spiroconjugated molecules the relative orientation of the two pi-systems is different and con ...

ROYAL SOC CHEMISTRY2021

Hubbard-corrected density functional perturbation theory with ultrasoft pseudopotentials

Nicola Marzari, Iurii Timrov, Matteo Cococcioni, Andrea Floris

We present in full detail a newly developed formalism enabling density functional perturbation theory (DFPT) calculations from a DFT + U ground state. The implementation includes ultrasoft pseudopotentials and is valid for both insulating and metallic syst ...

AMER PHYSICAL SOC2020

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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

Energetics and cathode voltages of LiMPO4 olivines (M = Fe, Mn) from extended Hubbard functionals

Nicola Marzari, Matteo Cococcioni

Transition-metal compounds pose serious challenges to first-principles calculations based on density functional theory (DFT), due to the inability of most approximate exchange-correlation functionals to capture the localization of valence electrons on thei ...

AMER PHYSICAL SOC2019

Functional Extrapolations to Tame Unbound Anions in Density-Functional Theory Calculations

Nicola Marzari, Oliviero Andreussi, Francesco Nattino

Standard flavors of density-functional theory (DFT) calculations are known to fail in describing anions, due to large self-interaction errors. The problem may be circumvented using localized basis sets of reduced size, leaving no variational flexibility fo ...

AMER CHEMICAL SOC2019

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Koopmans-compliant (KC) functionals have been shown to provide accurate spectral properties through a generalized condition of piecewise linearity of the total energy as a function of the fractional addition/removal of an electron to/from any orbital. We a ...

AMER CHEMICAL SOC2019

To bend or not to bend, the dilemma of multiple bonds

Michele Pizzochero

Beyond the second row of the periodic table, the nature of the multiple bonds between the elements of the main groups remains yet elusive, and "non-classical" bonding schemes are often invoked for their description. Here, focusing on group 14, we have perf ...

ROYAL SOC CHEMISTRY2019

The layered transition metal dichalcogenides which show an inherent tendency towards charge density wave order are traditionally considered to realize rather two-dimensional electronic systems. However, recent theoretical and experimental results suggest t ...

2018

Auger-induced charge migration

Christoph Bostedt

Novel perspectives of controlling molecular systems have recently arisen from the possibility of generating attosecond pulses in the ultraviolet regime and tailoring electron dynamics in its natural time scale. The cornerstone mechanism is the so-called ch ...

2018

Adsorption and electronic properties of pentacene on thin dielectric decoupling layers

Klaus Kern, Uta Schlickum, Alexander Kabakchiev, Daniel Pablo Rosenblatt, Sebastian Koslowski

With the increasing use of thin dielectric decoupling layers to study the electronic properties of organic molecules on metal surfaces, comparative studies are needed in order to generalize findings and formulate practical rules. In this paper we study the ...

Beilstein Institut2017