Michel Rérat
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View article: Correction to: Electronic and magnetic properties of diluted magnetic semiconducting NaY1‑xCexSe2alloys
Correction to: Electronic and magnetic properties of diluted magnetic semiconducting NaY1‑xCexSe2alloys Open
View article: Colossal vertical conductivity enhancement in graphene by wrinkle engineering
Colossal vertical conductivity enhancement in graphene by wrinkle engineering Open
International audience
View article: THEORETICAL STUDY OF STRUCTURAL, ELECTRONICS AND THERMOELECTRIC PROPERTIES OF h-BN NANOTUBE ACTIVATED BY Fe IONS
THEORETICAL STUDY OF STRUCTURAL, ELECTRONICS AND THERMOELECTRIC PROPERTIES OF h-BN NANOTUBE ACTIVATED BY Fe IONS Open
International audience
View article: Nanoarchitectonics of fluorescent gold nanoclusters: A platform for image guided photodynamic therapy of hypoxic tumor
Nanoarchitectonics of fluorescent gold nanoclusters: A platform for image guided photodynamic therapy of hypoxic tumor Open
View article: Review of: "Design of Quantum Gates Using Quantum Scattering Theory"
Review of: "Design of Quantum Gates Using Quantum Scattering Theory" Open
View article: Electronic and Magnetic Properties of New Diluted Magnetic Semiconducting Nay1-Xcexse2alloys
Electronic and Magnetic Properties of New Diluted Magnetic Semiconducting Nay1-Xcexse2alloys Open
View article: Molecular-Architectonics of Gold Nanoclusters for enhanced fluorescence and photosensitizing property for Image Guided Photodynamic Therapy of Hypoxic Tumor
Molecular-Architectonics of Gold Nanoclusters for enhanced fluorescence and photosensitizing property for Image Guided Photodynamic Therapy of Hypoxic Tumor Open
Gold nanoclusters (AuNCs) comprising a metal core of few atoms and a shell of thiols have unique photoluminescence unlike its bigger counterparts. Due to the ligand-to-metal charge transfer, long-lived excited state and excited triplet sta…
View article: Ferroelectricity in Epitaxial Tetragonal ZrO<sub>2</sub> Thin Films
Ferroelectricity in Epitaxial Tetragonal ZrO<sub>2</sub> Thin Films Open
The crystal structure and ferroelectric properties of epitaxial ZrO 2 films ranging from 7 to 42 nm thickness grown on La 0.67 Sr 0.33 MnO 3 buffered (110)‐oriented SrTiO 3 substrate are reported. By employing X‐ray diffraction, a tetragon…
View article: Structural, electronic, and thermoelectric properties of hydroxyl groups adsorption on SnO <sub>2</sub> (110) surface: A first‐principles study
Structural, electronic, and thermoelectric properties of hydroxyl groups adsorption on SnO <sub>2</sub> (110) surface: A first‐principles study Open
Structural, electronic, and thermoelectric properties of bridging OH b and terminal OH t groups adsorbed on stoichiometric SnO 2 (110) surfaces have been investigated using density functional theory and semiclassical Boltzmann transport th…
View article: Ferroelectricity in tetragonal ZrO$_2$ thin films
Ferroelectricity in tetragonal ZrO$_2$ thin films Open
We report on the crystal structure and ferroelectric properties of epitaxial ZrO$_2$ films ranging from 7 to 42 nm thickness grown on La$_{0.67}$Sr$_{0.33}$MnO$_3$-buffered (110)-oriented SrTiO$_3$ substrate. By employing X-ray diffraction…
View article: Water Adsorption on MgO Surfaces: A Vibrational Analysis
Water Adsorption on MgO Surfaces: A Vibrational Analysis Open
Using DFT calculations, we have considered different adsorption configurations of water molecules on MgO surfaces. In some cases, we have observed a chemical reaction between water and the surface, with the formation of hydroxyl groups. We…
View article: First-Principles Calculation of the Optical Rotatory Power of Periodic Systems: Modern Theory with Modern Functionals
First-Principles Calculation of the Optical Rotatory Power of Periodic Systems: Modern Theory with Modern Functionals Open
An analysis of orbital magnetization in band insulators is provided. It is shown that a previously proposed electronic orbital angular-momentum operator generalizes the ``modern theory of orbital magnetization'' to include non-local Hamilt…
View article: Electro-optic properties of <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:msub><mml:mi>ZrO</mml:mi><mml:mn>2</mml:mn></mml:msub></mml:math>, <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:msub><mml:mi>HfO</mml:mi><mml:mn>2</mml:mn></mml:msub></mml:math>, and <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:msub><mml:mi>LiNbO</mml:mi><mml:mn>3</mml:mn></mml:msub></mml:math> ferroelectric phases: A comparative density functional study
Electro-optic properties of , , and ferroelectric phases: A comparative density functional study Open
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View article: Ferroelectric ZrO<sub>2</sub> phases from infrared spectroscopy
Ferroelectric ZrO<sub>2</sub> phases from infrared spectroscopy Open
We report on the characterization of ferroelectric ZrO 2 through infrared (IR) absorption spectroscopy using a synchrotron beamline. And these experimental findings are compared with theoretical simulations performed using the CRYSTAL suit…
View article: Electro-optic properties of ZrO 2 , HfO 2 and LiNbO 3 ferroelectric phases: A comprehensive and comparative study with density functional theory
Electro-optic properties of ZrO 2 , HfO 2 and LiNbO 3 ferroelectric phases: A comprehensive and comparative study with density functional theory Open
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View article: A CRYSTAL-based parameterization of carbon atom dynamic polarizabilities to compute optical properties of curved carbonaceous nanostructures
A CRYSTAL-based parameterization of carbon atom dynamic polarizabilities to compute optical properties of curved carbonaceous nanostructures Open
View article: Electro-optic properties of ZrO2, HfO2 and LiNbO3 ferroelectric phases: A comprehensive and comparative study with density functional theory
Electro-optic properties of ZrO2, HfO2 and LiNbO3 ferroelectric phases: A comprehensive and comparative study with density functional theory Open
We report the Pockels electro-optic properties of ZrO2 and HfO2 orthorhombic Pbc21 and rhombohedral R3m ferroelectric phases, and we compare them to the well-known LiNbO3 Pockels material from density functional theory calculations using t…
View article: Raman activity of the longitudinal optical phonons of the LiNbO<sub>3</sub> crystal: Experimental determination and quantum mechanical simulation
Raman activity of the longitudinal optical phonons of the LiNbO<sub>3</sub> crystal: Experimental determination and quantum mechanical simulation Open
In this study, the and the two equivalent / polarized Raman spectra of a LiNbO 3 single crystal have been recorded and used as a benchmark test for the density functional theory (DFT) calculation of the longitudinal modes and of their Rama…
View article: Raman spectra and DFT calculations of thiophenol molecules adsorbed on a gold surface
Raman spectra and DFT calculations of thiophenol molecules adsorbed on a gold surface Open
We calculated the Raman spectra of thiophenol molecules adsorbed on a real flat gold surface. Our results demonstrate that the orientation of the molecule on the metallic surface plays a key role in the interpretation of the SER spectra.
View article: Third order non-linear optical susceptibilities <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" altimg="si24.svg"> <mml:mrow> <mml:msup> <mml:mrow> <mml:mo stretchy="false">(</mml:mo> <mml:mi>χ</mml:mi> </mml:mrow> <mml:mfenced open="(" close=")"> <mml:mrow> <mml:mn>3</mml:mn> </mml:mrow> </mml:mfenced> </mml:msup> <mml:mrow> <mml:mo stretchy="false">)</mml:mo> </mml:mrow> </mml:mrow> </mml:math> of yttria stabilized cubic hafnium(IV) oxide
Third order non-linear optical susceptibilities of yttria stabilized cubic hafnium(IV) oxide Open
View article: Electronic and magnetic properties of yttria-stabilized zirconia (6.7 mol% in Y2O3) doped with Er3+ ions from first-principle computations
Electronic and magnetic properties of yttria-stabilized zirconia (6.7 mol% in Y2O3) doped with Er3+ ions from first-principle computations Open
View article: Ab initio compressibility of metastable low albite: revealing a lambda-type singularity at pressures of the Earth’s upper mantle
Ab initio compressibility of metastable low albite: revealing a lambda-type singularity at pressures of the Earth’s upper mantle Open
View article: From Pyridine Adduct of Borabenzene to (In)finite Graphene Architectures Functionalized with N → B Dative Bonds. Prototype Systems of Strong One- and Two-Photon Quantum Transitions Triggering Large Nonlinear Optical Responses
From Pyridine Adduct of Borabenzene to (In)finite Graphene Architectures Functionalized with N → B Dative Bonds. Prototype Systems of Strong One- and Two-Photon Quantum Transitions Triggering Large Nonlinear Optical Responses Open
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View article: From anisotropy of dielectric tensors to birefringence: a quantum mechanics approach
From anisotropy of dielectric tensors to birefringence: a quantum mechanics approach Open
View article: The CRYSTAL code, 1976–2020 and beyond, a long story
The CRYSTAL code, 1976–2020 and beyond, a long story Open
CRYSTAL is a periodic ab initio code that uses a Gaussian-type basis set to express crystalline orbitals (i.e., Bloch functions). The use of atom-centered basis functions allows treating 3D (crystals), 2D (slabs), 1D (polymers), and 0D (mo…
View article: Calculation of Anharmonic IR and Raman Intensities for Periodic Systems from DFT Calculations: Implementation and Validation
Calculation of Anharmonic IR and Raman Intensities for Periodic Systems from DFT Calculations: Implementation and Validation Open
An extension of the CRYSTAL program is presented allowing for calculations of anharmonic infrared (IR) intensities and Raman activities for periodic systems. This work is a follow-up of two papers devoted to the computation of anharmonic v…
View article: Substitutional carbon defects in silicon: A quantum mechanical characterization through the infrared and Raman spectra
Substitutional carbon defects in silicon: A quantum mechanical characterization through the infrared and Raman spectra Open
The infrared (IR) and Raman spectra of eight substitutional carbon defects in silicon are computed at the quantum mechanical level by using a periodic supercell approach based on hybrid functionals, an all electron Gaussian type basis set …
View article: Third-order nonlinear optical susceptibility of crystalline oxide yttria-stabilized zirconia
Third-order nonlinear optical susceptibility of crystalline oxide yttria-stabilized zirconia Open
Nonlinear all-optical technology is an ultimate route for the next-generation ultrafast signal processing of optical communication systems. New nonlinear functionalities need to be implemented in photonics, and complex oxides are considere…
View article: Anharmonic Vibrational States of Solids from DFT Calculations. Part II: Implementation of the VSCF and VCI Methods
Anharmonic Vibrational States of Solids from DFT Calculations. Part II: Implementation of the VSCF and VCI Methods Open
Two methods are implemented in the Crystal program for the calculation of anharmonic vibrational states of solids: the vibrational self-consistent field (VSCF) and the vibrational configuration-interaction (VCI). While the former is a mean…
View article: Anharmonic Vibrational States of Solids from DFT Calculations. Part I: Description of the Potential Energy Surface
Anharmonic Vibrational States of Solids from DFT Calculations. Part I: Description of the Potential Energy Surface Open
International audience; A computational approach is presented to compute anharmonic vibrational states of solids from quantum-mechanical DFT calculations by taking into explicit account phonon–phonon couplings via the vibrational configura…