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Oxygen vacancies nucleate charged domain walls in ferroelectrics
Urko Petralanda, Mads Kruse, Hugh Simons +1
We study the influence of oxygen vacancies on the formation of charged 180 domain walls in ferroelectric BaTiO using first principles calculations. We show that it is f…
Anisotropic properties of monolayer 2D materials: an overview from the C2DB database
Luca Vannucci, Urko Petralanda, Asbjørn Rasmussen +2
We analyze the occurrence of in-plane anisotropy in the electronic, magnetic, elastic and transport properties of more than one thousand 2D materials from the C2DB database. We ide…
Gapless hinge states from adiabatic pumping of axion coupling
Thomas Olsen, Tomáš Rauch, David Vanderbilt +1
We demonstrate that chiral hinge modes naturally emerge in insulating crystals undergoing a slow cyclic evolution that changes the Chern-Simons axion angle by . This happen…
High throughput computational screening for two-dimensional magnetic materials based on experimental databases of three-dimensional compounds
Daniele Torelli, Hadeel Moustafa, Karsten W. Jacobsen +1
We perform a computational screening for two-dimensional magnetic materials based on experimental bulk compounds present in the Inorganic Crystal Structure Database and Crystallogr…
Conductance of quantum spin Hall edge states from first principles: the critical role of magnetic impurities and inter-edge scattering
Luca Vannucci, Thomas Olsen, Kristian S. Thygesen
The outstanding transport properties expected at the edge of two-dimensional time-reversal invariant topological insulators have proven to be challenging to realize experimentally,…