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

Pulay forces in density-functional theory with extended Hubbard functionals: From nonorthogonalized to orthogonalized manifolds

Nicola Marzari, Iurii Timrov, Matteo Cococcioni, Francesco Aquilante, Luca Binci

We present a derivation of the exact expression for Pulay forces in density-functional theory calculations augmented with extended Hubbard functionals and arising from the use of orthogonalized atomic orbitals as projectors for the Hubbard manifold. The de ...

AMER PHYSICAL 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

ONETEP plus TOSCAM: Uniting Dynamical Mean Field Theory and Linear-Scaling Density Functional Theory

Cédric Weber

We introduce the unification of dynamical mean field theory (DMFT) and linear-scaling density functional theory (DFT), as recently implemented in ONETEP, a linear-scaling DFT package, and TOSCAM, a DMFT toolbox. This code can account for strongly correlate ...

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Emergence of Nontrivial Low-Energy Dirac Fermions in Antiferromagnetic EuCd2As2

Vladimir N. Strocov, Joël Mesot, Pierre Richard, Han Wang, Hang Li

Parity-time symmetry plays an essential role for the formation of Dirac states in Dirac semimetals. So far, all of the experimentally identified topologically nontrivial Dirac semimetals (DSMs) possess both parity and time reversal symmetry. The realizatio ...

WILEY-V C H VERLAG GMBH2020

Self-consistent site-dependent DFT plus U study of stoichiometric and defective SrMnO3

Nicola Marzari, Iurii Timrov, Ulrich Aschauer, Matteo Cococcioni

We propose a self-consistent site-dependent Hubbard U approach for density functional theory (DFT)+U calculations of defects in complex transition metal oxides, using Hubbard parameters computed via linear response theory. The formation of a defect locally ...

AMER PHYSICAL SOC2019

Crystalline and correlated phases in two-dimensional transition metal dichalcogenides

Diego José Pasquier

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

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EPFL2019

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

Spin Excitations in a 4f-3d Heterodimer on MgO

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We report on the magnetic properties of HoCo dimers as a model system for the smallest intermetallic compound of a lanthanide and a transition metal atom. The dimers are adsorbed on ultrathin MgO(100) films grown on Ag(100). New for 4f elements, we detect ...

AMER PHYSICAL SOC2018

Synthesis and Physical Properties of 3d, 4d and 5d Transition Metal Compounds

Lin Yang

In this thesis I study the synthesis and basic physical properties characterization on 3

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transition metal compounds. Great success has been obtained in 3

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transition metal compounds, in which the electric states are well localized due t ...

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Spectroscopic Studies of the Electronic Structure in Layered Cuprates and Ruthenates

Claudia Giuseppina Fatuzzo

In materials where electrons interact strongly, a number of exotic and exciting phenomena arise. The mechanisms at the base of many of these phenomena remain debated, as strongly correlated electron physics represents one of the biggest challenges for mode ...

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

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Pulay forces in density-functional theory with extended Hubbard functionals: From nonorthogonalized to orthogonalized manifolds

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

ONETEP plus TOSCAM: Uniting Dynamical Mean Field Theory and Linear-Scaling Density Functional Theory

Emergence of Nontrivial Low-Energy Dirac Fermions in Antiferromagnetic EuCd2As2

Self-consistent site-dependent DFT plus U study of stoichiometric and defective SrMnO3

Crystalline and correlated phases in two-dimensional transition metal dichalcogenides

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

Spin Excitations in a 4f-3d Heterodimer on MgO

Synthesis and Physical Properties of 3d, 4d and 5d Transition Metal Compounds

Spectroscopic Studies of the Electronic Structure in Layered Cuprates and Ruthenates

Crystalline and correlated phases in two-dimensional transition metal dichalcogenides

Self-consistent site-dependent DFT plus U study of stoichiometric and defective SrMnO3

Spectroscopic Studies of the Electronic Structure in Layered Cuprates and Ruthenates

Synthesis and Physical Properties of 3d, 4d and 5d Transition Metal Compounds

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

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

Pulay forces in density-functional theory with extended Hubbard functionals: From nonorthogonalized to orthogonalized manifolds

Emergence of Nontrivial Low-Energy Dirac Fermions in Antiferromagnetic EuCd2As2

ONETEP plus TOSCAM: Uniting Dynamical Mean Field Theory and Linear-Scaling Density Functional Theory

Spin Excitations in a 4f-3d Heterodimer on MgO