Browsing by Author "Junquera, Javier"

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Comparison of band-ﬁtting and Wannier-based model construction for WSe2

Sifuna, James; Garc´ıa-Ferna´ndez, Pablo; Manyali, George S.; Amolo, George; Junquera, Javier (2020-01-17)

Transition metal dichalcogenide materials MX2(M = Mo, W;X = S,Se) are being thoroughly studied due to their novel two-dimensional structure, that is associated with exceptional optical and transport properties. From a ...
First-principles study of two-dimensional electron and hole gases at the head-to-head and tail-to-tail 180◦ domain walls in PbTiO3 ferroelectric thin ﬁlms

Sifuna, James; -Ferna´ndez, Pablo Garc´ıa; Manyali, George S.; George, Amolo; Junquera, Javier (African school for Electronic Structure Methods and Applications (ASESMA), 2020-04-07)

We study from ﬁrst-principles the structural and electronic properties of head-to-head (HH) and tail-to-tail (TT) 180◦ domain walls in isolated free-standing PbTiO3 slabs. For suﬃciently thick domains (n = 16 unit cells ...

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