List of works - Simone Sanna

A theoretical study of erbium in GaN

scientific article published in April 2006

An Efficient LDA+UBased Tight Binding Approach†

scientific article published in July 2007

Atomic size effects studied by transport in single silicide nanowires

scholarly article in Physical Review B, vol. 93 no. 12, March 2016

Atomistic picture of charge density wave formation at surfaces

scientific article published on 02 November 2012

Consistent Atomic Geometries and Electronic Structure of Five Phases of Potassium Niobate from Density-Functional Theory

Density-functional based tight-binding study of small gold clusters

scientific article published on 30 January 2006

Density-functional tight-binding calculations of electronic states associated with grain boundaries in GaN

scientific article published on 21 March 2005

Efficient tight-binding approach for the study of strongly correlated systems

scientific article published on 30 October 2007

Ferroelectric phase transition in LiNbO3: Insights from molecular dynamics

scientific article published on 01 September 2012

Frigge et al. reply

scientific article published on 01 October 2013

Impact of carbon-ion implantation on the nonlinear optical susceptibility of LiNbO3.

scientific article published in September 2017

Incoherent Electron−Phonon Scattering in Octanethiols

scientific article published in November 2004

LiNbO₃ surfaces from a microscopic perspective

scientific article

Linear and nonlinear optical response of LiNbO3 calculated from first principles

scientific article published in September 2012

Magnetic characterization of conductance electrons in GaN

Modeling intrinsic defects in LiNbO3 within the Slater-Janak transition state model

scientific article published on 01 June 2014

Nonlinear optical response of ferroelectric oxides: First-principles calculations within the time and frequency domains

scientific article published in 2022

Optically excited structural transition in atomic wires on surfaces at the quantum limit.

scientific article

Phonon dispersion and zero-point renormalization of LiNbO3 from density-functional perturbation theory

scientific article

Polaronic deformation at theFe2+/3+impurity site inFe:LiNbO3crystals

scholarly article in Physical Review B, vol. 91 no. 9, March 2015

Rare-earth defect pairs in GaN:LDA+Ucalculations

scientific article published on 29 September 2009

Self-Interaction and Strong Correlation in DFTB†

scientific article published in July 2007

Temperature Driven Phase Transition at the Antimonene/Bi2Se3 van der Waals Heterostructure

scientific article published on 05 September 2019

Temperature-Dependent Hole Mobility and Its Limit in Crystal-Phase P3HT Calculated from First Principles

scientific article published on 13 June 2016

Theoretical study of rare earth point defects in GaN

scientific article published in May 2008

Theoretical study of the adsorption of a PTCDA monolayer on S-passivated GaAs(l00)

scientific article published in July 2004

Tuning the conductivity along atomic chains by selective chemisorption

scholarly article in Physical Review B, vol. 95 no. 12, March 2017

Validity of the Slater-Janak transition-state model within theLDA+Uapproach

scientific article published in August 2008

Vibrational properties of the LiNbO3 z-surfaces

scientific article published on 01 September 2011

Water Splitting Reaction at Polar Lithium Niobate Surfaces

scientific article published on 21 February 2019

List of works by Simone Sanna

A theoretical study of erbium in GaN

An Efficient LDA+UBased Tight Binding Approach†

Atomic size effects studied by transport in single silicide nanowires

Atomistic picture of charge density wave formation at surfaces

Consistent Atomic Geometries and Electronic Structure of Five Phases of Potassium Niobate from Density-Functional Theory

Density-functional based tight-binding study of small gold clusters

Density-functional tight-binding calculations of electronic states associated with grain boundaries in GaN

Efficient tight-binding approach for the study of strongly correlated systems

Ferroelectric phase transition in LiNbO3: Insights from molecular dynamics

Frigge et al. reply

Impact of carbon-ion implantation on the nonlinear optical susceptibility of LiNbO3.

Incoherent Electron−Phonon Scattering in Octanethiols

LiNbO₃ surfaces from a microscopic perspective

Linear and nonlinear optical response of LiNbO3 calculated from first principles

Magnetic characterization of conductance electrons in GaN

Modeling intrinsic defects in LiNbO3 within the Slater-Janak transition state model

Nonlinear optical response of ferroelectric oxides: First-principles calculations within the time and frequency domains

Optically excited structural transition in atomic wires on surfaces at the quantum limit.

Phonon dispersion and zero-point renormalization of LiNbO3 from density-functional perturbation theory

Polaronic deformation at theFe2+/3+impurity site inFe:LiNbO3crystals

Rare-earth defect pairs in GaN:LDA+Ucalculations

Self-Interaction and Strong Correlation in DFTB†

Temperature Driven Phase Transition at the Antimonene/Bi2Se3 van der Waals Heterostructure

Temperature-Dependent Hole Mobility and Its Limit in Crystal-Phase P3HT Calculated from First Principles

Theoretical study of rare earth point defects in GaN

Theoretical study of the adsorption of a PTCDA monolayer on S-passivated GaAs(l00)

Tuning the conductivity along atomic chains by selective chemisorption

Validity of the Slater-Janak transition-state model within theLDA+Uapproach

Vibrational properties of the LiNbO3 z-surfaces

Water Splitting Reaction at Polar Lithium Niobate Surfaces