Roberto Dovesi
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View article: Baddeleyite containing ordered srilankite (ZrTi2O6) from Eppawala, Sri Lanka
Baddeleyite containing ordered srilankite (ZrTi2O6) from Eppawala, Sri Lanka Open
International audience
View article: Hydrogen-related defects in diamond: A comparison between observed and calculated FTIR spectra
Hydrogen-related defects in diamond: A comparison between observed and calculated FTIR spectra Open
View article: The Electronic Structures and Energies of the Lowest Excited States of the Ns0, Ns+, Ns− and Ns-H Defects in Diamond
The Electronic Structures and Energies of the Lowest Excited States of the Ns0, Ns+, Ns− and Ns-H Defects in Diamond Open
This paper reports the energies and charge and spin distributions of the mono-substituted N defects, N0s, N+s, N−s and Ns-H in diamonds from direct Δ-SCF calculations based on Gaussian orbitals within the B3LYP function. These predict that…
View article: The d Orbital Multi Pattern Occupancy in a Partially Filled d Shell: The KFeF3 Perovskite as a Test Case
The d Orbital Multi Pattern Occupancy in a Partially Filled d Shell: The KFeF3 Perovskite as a Test Case Open
The occupancy of the d shell in KFeF3 is t2g4eg2, with five α and one β electrons. The Jahn–Teller lift of degeneracy in the t2g sub-shell produces a tetragonal relaxation of the unit cell (4.09 vs. 4.22 Å, B3LYP result) not observed exper…
View article: On the Role of the Exact Hartree-Fock Exchange in Determining the Jahn-Teller Energy Splitting and Electronic Band Gap in the Kbf3(B=Sc, Ti, Fe, Co, Cr and Cu) Perovskites. A Quantum Mechanical Investigation
On the Role of the Exact Hartree-Fock Exchange in Determining the Jahn-Teller Energy Splitting and Electronic Band Gap in the Kbf3(B=Sc, Ti, Fe, Co, Cr and Cu) Perovskites. A Quantum Mechanical Investigation Open
View article: Hydrogen-Related Defects in Diamond: A Comparison between Observed and Calculated Ftir Spectra
Hydrogen-Related Defects in Diamond: A Comparison between Observed and Calculated Ftir Spectra Open
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: Vibrational Analysis of Paraelectric–Ferroelectric Transition of LiNbO3: An Ab-Initio Quantum Mechanical Treatment
Vibrational Analysis of Paraelectric–Ferroelectric Transition of LiNbO3: An Ab-Initio Quantum Mechanical Treatment Open
The phase transitions between paraelectric (PE) and ferroelectric (FE) isomorph phases of LiNbO3 have been investigated quantum mechanically by using a Gaussian-type basis set, the B3LYP hybrid functional and the CRYSTAL17 code. The struct…
View article: A promising carbon-based nanosheet as a suitable Na-anode material
A promising carbon-based nanosheet as a suitable Na-anode material Open
View article: The NV<sup>−</sup>⋯N<sup>+</sup> charged pair in diamond: a quantum-mechanical investigation
The NV<sup>−</sup>⋯N<sup>+</sup> charged pair in diamond: a quantum-mechanical investigation Open
The NV − ⋯N + charged pair in diamond has been investigated by using a Gaussian-type basis set, the B3LYP functional, the supercell scheme and the CRYSTAL code.
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: Microscopic Characterization of Oxygen Defects in Diamond as Models for N3 and OK1 Defects: A Comparison of Calculated and Experimental Electron Paramagnetic Resonance Data
Microscopic Characterization of Oxygen Defects in Diamond as Models for N3 and OK1 Defects: A Comparison of Calculated and Experimental Electron Paramagnetic Resonance Data Open
The local structure and composition of the diamond paramagnetic defects labelled N3 and OK1 in which two heteroatoms (one of them is nitrogen) occupy vicinal substitutional positions are still a matter of debate. The electron paramagnetic …
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: Interstitial defects in diamond: A quantum mechanical simulation of their EPR constants and vibrational spectra
Interstitial defects in diamond: A quantum mechanical simulation of their EPR constants and vibrational spectra Open
The local geometry, electronic structure, and vibrational features of three vicinal double interstitial defects in diamond, ICIC, ICIN, and ININ, are investigated and compared with those of three “simple” ⟨100⟩ interstitial defects, ICC, I…
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: 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: Predicted strong spin-phonon interactions in Li-doped diamond
Predicted strong spin-phonon interactions in Li-doped diamond Open
DFT calculations of the Li substitutional defect in diamond indicate that the quartet spin state is lower in energy than the doublet, with unprecedented differences in the frequency and intensity in the Raman spectra of the two states.
View article: The VN2 negatively charged defect in diamond. A quantum mechanical investigation of the EPR response
The VN2 negatively charged defect in diamond. A quantum mechanical investigation of the EPR response Open
View article: Nitrogen interstitial defects in silicon. A quantum mechanical investigation of the structural, electronic and vibrational properties
Nitrogen interstitial defects in silicon. A quantum mechanical investigation of the structural, electronic and vibrational properties Open
View article: Nitrogen substitutional defects in silicon. A quantum mechanical investigation of the structural, electronic and vibrational properties
Nitrogen substitutional defects in silicon. A quantum mechanical investigation of the structural, electronic and vibrational properties Open
The vibrational Infrared (IR) and Raman spectra of seven substitutional defects in bulk silicon are computed, by using the quantum mechanical CRYSTAL code, the supercell scheme, an all electron Gaussian type basis set and the B3LYP functio…
View article: Calculation of the Infrared Intensity of Crystalline Systems. A Comparison of Three Strategies Based on Berry Phase, Wannier Function, and Coupled-Perturbed Kohn–Sham Methods
Calculation of the Infrared Intensity of Crystalline Systems. A Comparison of Three Strategies Based on Berry Phase, Wannier Function, and Coupled-Perturbed Kohn–Sham Methods Open
International audience
View article: The Infrared spectrum of very large (periodic) systems: global versus fragment strategies—the case of three defects in diamond
The Infrared spectrum of very large (periodic) systems: global versus fragment strategies—the case of three defects in diamond Open
View article: Hydrogen, boron and nitrogen atoms in diamond: a quantum mechanical vibrational analysis
Hydrogen, boron and nitrogen atoms in diamond: a quantum mechanical vibrational analysis Open
View article: Scientific outline of Claudio Zicovich-Wilson
Scientific outline of Claudio Zicovich-Wilson Open
View article: Experimental and Theoretical Infrared Signatures of REMO<sub>3</sub> (RE = La, Pr, Nd, Sm, and M = Co, Fe) Perovskites
Experimental and Theoretical Infrared Signatures of REMO<sub>3</sub> (RE = La, Pr, Nd, Sm, and M = Co, Fe) Perovskites Open
International audience
View article: Substitutional nitrogen in diamond: A quantum mechanical investigation of the electronic and spectroscopic properties
Substitutional nitrogen in diamond: A quantum mechanical investigation of the electronic and spectroscopic properties Open
View article: Quantum‐mechanical condensed matter simulations with CRYSTAL
Quantum‐mechanical condensed matter simulations with CRYSTAL Open
The latest release of the Crystal program for solid‐state quantum‐mechanical ab initio simulations is presented. The program adopts atom‐centered Gaussian‐type functions as a basis set, which makes it possible to perform all‐electron as we…
View article: The characterization of the VN H defects in diamond through the infrared vibrational spectrum. A quantum mechanical investigation
The characterization of the VN H defects in diamond through the infrared vibrational spectrum. A quantum mechanical investigation Open
View article: Looking for $$sp^2$$ s p 2 carbon atoms in diamond: a quantum mechanical study of interacting vacancies
Looking for $$sp^2$$ s p 2 carbon atoms in diamond: a quantum mechanical study of interacting vacancies Open
View article: Vibrational spectroscopy of hydrogens in diamond: a quantum mechanical treatment
Vibrational spectroscopy of hydrogens in diamond: a quantum mechanical treatment Open
Structural, electronic, energetic and vibrational characterizations of the VHn (n = 1 to 4) defects in diamonds are investigated with quantum mechanical simulations.