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Magnetic anisotropy

 

Magnetic anisotropy

Paola Alippi  - paola.alippi@ism.cnr.it

 
Calculations of magnetic anisotropy with spin-orbital coupling and noncollinearity: perpendicular magnetocrystalline anisotropy energy in FM films; proximity induced magnetism at interfaces; magnetic noncollinearity in crystals.
 

CASE STUDIES

  • Ricci F., Alippi P., Filippetti A., Fiorentini V.
    Multigap absorption In CaCu3Ti4O12 and prediction capability of ab initio methods
    Phys. Rev. B 2014, 90, 045132
  • Alippi P., Laureti S., Varvaro G.
    Magnetic anisotropy in Co/Pt multilayers: ab initio calculations and experiments (on-going)

 

Electron dynamics, time resolved ARPES & absorption

 

Electron dynamics, time resolved ARPES & absorption

Andrea Marini  - andrea.marini@ism.cnr.it

Davide Sangalli  - davide.sangalli@ism.cnr.it

 
  • Modelling of pump & probe experiments
     
  • Modeling a wide range of time resolved (TR) techniques including Many Body effects, including Angle Resolved Photoemission spectrum (TR-ARPES) and Absorption (TR-ABS).
     
  • Electron dynamics.
 

CASE STUDIES

  • E Perfetto, D Sangalli, A Marini, G Stefanucci
    Nonequilibrium Bethe-Salpeter equation for transient photoabsorption spectroscopy
    Physical Review B 92, 205304 (2015)
  • Perfetto, E.; Sangalli, D.; Marini, A. & Stefanucci, G.
    Pump-driven normal-to-excitonic insulator transition: Josephson oscillations and signatures of BEC-BCS crossover in time-resolved ARPES  
    Phys. Rev. Materials 3, 2791 (2019)

 

Spin dynamics & time resolved magneto optics

 

Spin dynamics & time resolved magneto optics

Andrea Marini  - andrea.marini@ism.cnr.it

Davide Sangalli  - davide.sangalli@ism.cnr.it

Marco D'Alessandro  - marco.dalessandro@ism.cnr.it

 

Calculation spin dynamics and Time-Resolved (TR) techniques to detect it: TR and spin resolved ARPES, Time res.

 

CASE STUDIES

  • Molina-Sánchez, A.; Sangalli, D.; Wirtz, L. & Marini, A.
    Ab Initio Calculations of Ultrashort Carrier Dynamics in Two-Dimensional Materials: Valley Depolarization in Single-Layer WSe2  
    Nano Letters, 2017, 17, 4549-4555

 

Photofragmentation appearance energy and reaction path

 

Photofragmentation appearance energy and reaction path

Anna Rita Casavola  - annarita.casavola@ism.cnr.it

 
  • Prediction of products generated by decomposition under photon irradiation (transition state and final products).
    Density functional theory and single-point coupled cluster calculations can be used to provide an overall insight into the energetics and structure of the different ionic/neutral products of the fragmentation processes..
     
  • Calculation of appearance energies.
 

CASE STUDIES

  • A. Cartoni, A. R. Casavola et al.
    Insights into 2- and 4(5)-Nitroimidazole Decomposition into Relevant Ions and Molecules Induced by VUV Ionization
    J. Phys. Chem. A 2018, 122, 16, 4031–4041
  • A. Cartoni, A.R. Casavola at al.
    VUV Photofragmentation of CH2I2+. The [CH2I-I]+ Iso-diiodomethane Intermediate in the I-Loss Channel from [CH2I2]+
    J. Phys. Chem. A 2015, 119, 16, 3704–3709

 

Magneto-optics

 

Magneto-optics

Andrea Marini  - andrea.marini@ism.cnr.it

Davide Sangalli  - davide.sangalli@ism.cnr.it

 

Magneto-optical properties of metals and semiconductors including excitonic effects and Kerr/Faraday effects

 

CASE STUDIES

  • A. Molina-Sánchez,   G. Catarina,   D. Sangalli  and  J. Fernandez-Rossier
    Magneto-optical response of Chromium trihalide monolayers: chemical trends
    J. Mater. Chem. C, 2020, Accepted Manuscript
  • D Sangalli, A Marini, A Debernardi
    Pseudo-potentials based first-principles approach to the magneto-optical Kerr effect: from metals to the inclusion of local fields and excitonic effects in magnetic semiconductors
    Physical Review B 86, 125139, 2012

 
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