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  1. Article

    Open Access

    From Slater to Mott physics by epitaxially engineering electronic correlations in oxide interfaces

    Using spin-assisted ab initio random structure searches, we explore an exhaustive quantum phase diagram of archetypal interfaced Mott insulators, i.e. lanthanum-iron and lanthanum-titanium oxides. In particula...

    Carla Lupo, Evan Sheridan, Edoardo Fertitta, David Dubbink… in npj Computational Materials (2021)

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  2. Article

    Open Access

    Study of disorder in pulsed laser deposited double perovskite oxides by first-principle structure prediction

    Double perovskite oxides, with generalized formula A2BB \(^{\prime}\) ...

    Edoardo Fertitta, Sujit Das, Debalina Banerjee… in npj Computational Materials (2021)

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  3. No Access

    Chapter

    Spin delocalization in hydrogen chains described with the spin-partitioned total position-spread tensor

    This issue of Theoretical Chemistry Accounts collects a compilation of research works presented at the 9th edition of the Electronic Structure: Principles and Applications conference (ESPA-2014) held in Badajoz, ...

    Muammar El Khatib, Oriana Brea… in 9th Congress on Electronic Structure: Prin… (2016)

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    Article

    Spin delocalization in hydrogen chains described with the spin-partitioned total position-spread tensor

    The formalism of the spin-partitioned total position spread (SP-TPS) tensor is applied to model systems treated at ab initio level. They are hydrogen linear chains having different geometries and showing qua...

    Muammar El Khatib, Oriana Brea, Edoardo Fertitta… in Theoretical Chemistry Accounts (2015)