Publications related to Spectral properties of extended systems from Koopmans-compliant functionals

Crystalline and correlated phases in two-dimensional transition metal dichalcogenides

This thesis is dedicated to the study of various aspects of the electronic structure of two-dimensional transition metal dichalcogenides (TMDs) of chemical composition MX

_2

(where M is a transition metal atom and X= S, Se, Te), using a combination of \te ...

EPFL2019

Koopmans-Compliant Functionals and Potentials and Their Application to the GW100 Test Set

Nicola Marzari, Nicola Colonna, Ngoc Linh Nguyen, Andrea Ferretti

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

Advantageous nearsightedness of many-body perturbation theory contrasted with Kohn-Sham density functional theory

For properties of interacting electron systems, Kohn-Sham (KS) theory is often favored over many-body perturbation theory (MBPT), owing to its low computational cost. However, the exact KS potential can be challenging to approximate, for example in the pre ...

AMER PHYSICAL SOC2019

Precision and efficiency in solid-state pseudopotential calculations

Nicola Marzari, Nicolas Frank Mounet, Antimo Marrazzo, Ivano Eligio Castelli, Gianluca Prandini

Despite the enormous success and popularity of density-functional theory, systematic verification and validation studies are still limited in number and scope. Here, we propose a protocol to test publicly available pseudopotential libraries, based on sever ...

2018

Electronic Phase Separation and Dramatic Inverse Band Renormalization in the Mixed-Valence Cuprate LiCu2O2

Marco Grioni, Arnaud Magrez, Helmuth Berger, Philippe Bugnon, Luca Moreschini, Simon Karl Moser, Gianmarco Gatti

We measured, by angle-resolved photoemission spectroscopy, the electronic structure of LiCu2O2, a mixed-valence cuprate where planes of Cu(I) (3d(10)) ions are sandwiched between layers containing one-dimensional edge-sharing Cu(II) (3d(9)) chains. We find ...

Amer Physical Soc2017

Identification of Semiconductor Defects through Constant-Fermi-Level Ab Initio Molecular Dynamics: Application to GaAs

Alfredo Pasquarello, Assil Bouzid

We show that constant-Fermi-level ab initio molecular dynamics can be used as a computer-based tool to reveal and control relevant defects in semiconductor materials. In this scheme, the Fermi level can be set at any position within the band gap during the ...

Amer Physical Soc2017

Indium selenide: an insight into electronic band structure and surface excitations

Davide Campi

We have investigated the electronic response of single crystals of indium selenide by means of angle-resolved photoemission spectroscopy, electron energy loss spectroscopy and density functional theory. The loss spectrum of indium selenide shows the direct ...

Nature Publishing Group2017

Computational Characterization of the Dependence of Halide Perovskite Effective Masses on Chemical Composition and Structure

Ursula Röthlisberger, Simone Meloni, Giulia Palermo, Amir Hesam Salavati, Negar Ashari Astani

Effective masses are calculated for a large variety of perovskites of the form ABX(3) differing in chemical composition (A= Na, Li, Cs; B = Pb, Sn; X= Cl, Br, I) and crystal structure. In addition, the effects of some defects and dopants are assessed. We s ...

2017

Valence and conduction band tuning in halide perovskites for solar cell applications

Ursula Röthlisberger, Simone Meloni, Giulia Palermo, Negar Ashari Astani

We performed density functional calculations aimed at identifying the atomistic and electronic structure origin of the valence and conduction band, and band gap tunability of halide perovskites ABX(3) upon variations of the monovalent and bivalent cations ...

2016

Spectral properties of extended systems from Koopmans-compliant functionals

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Crystalline and correlated phases in two-dimensional transition metal dichalcogenides

Koopmans-Compliant Functionals and Potentials and Their Application to the GW100 Test Set

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

Advantageous nearsightedness of many-body perturbation theory contrasted with Kohn-Sham density functional theory

Precision and efficiency in solid-state pseudopotential calculations

Electronic Phase Separation and Dramatic Inverse Band Renormalization in the Mixed-Valence Cuprate LiCu2O2

Identification of Semiconductor Defects through Constant-Fermi-Level Ab Initio Molecular Dynamics: Application to GaAs

Indium selenide: an insight into electronic band structure and surface excitations

Computational Characterization of the Dependence of Halide Perovskite Effective Masses on Chemical Composition and Structure

Valence and conduction band tuning in halide perovskites for solar cell applications

Crystalline and correlated phases in two-dimensional transition metal dichalcogenides

Computational Characterization of the Dependence of Halide Perovskite Effective Masses on Chemical Composition and Structure

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

Valence and conduction band tuning in halide perovskites for solar cell applications

Advantageous nearsightedness of many-body perturbation theory contrasted with Kohn-Sham density functional theory

Electronic Phase Separation and Dramatic Inverse Band Renormalization in the Mixed-Valence Cuprate LiCu2O2

Indium selenide: an insight into electronic band structure and surface excitations

Koopmans-Compliant Functionals and Potentials and Their Application to the GW100 Test Set

Precision and efficiency in solid-state pseudopotential calculations

Identification of Semiconductor Defects through Constant-Fermi-Level Ab Initio Molecular Dynamics: Application to GaAs