Browsing by Subject "First-principles calculations"
Now showing items 1-4 of 4
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Electron trapping by neutral pristine ferroelectric domain walls in BiFeO3
(2018)First-principles calculations for pristine neutral ferroelectric domain walls in BiFeO3 reveal that excess electrons are selectively trapped by the domain walls, while holes are only weakly attracted. Such trapped excess ... -
Interlayer dielectric function of a type-II van der Waals semiconductor: The HfS2/PtS2 heterobilayer
(American Physical Society (APS), 2019)Heterogeneous stacks of two-dimensional transition-metal dichalcogenides can be arranged so as to have a type-II band alignment, where the valence band maximum and the conduction band minimum are located on different layers. ... -
Nontrivial spatial dependence of the spin torques in L10 FePt-based tunneling junctions
(2019)We present an ab initio study of the spin-transfer torque in Fe/MgO/FePt/Fe magnetic tunnel junctions. We consider an FePt film with a thickness up to six unit cells, either in direct contact with the MgO spacer or with ... -
Photovoltage from ferroelectric domain walls in BiFeO3
(2020)We calculate the component of the photovoltage in bismuth ferrite that is generated by ferroelectric domain walls, using first-principles methods, in order to compare its magnitude to the experimentally measured photovoltage. ...
