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The Wannier Function Software Ecosystem for Materials Simulations
Antimo Marrazzo, Sophie Beck, Elena R. Margine +7
Over the last two decades, following the early developments on maximally localized Wannier functions, an ecosystem of electronic-structure simulation techniques and software packag…
Odd non-linear conductivity under spatial inversion in chiral Tellurium
Manuel Suárez-Rodríguez, Beatriz Martín-García, Witold Skowroński +9
Electrical transport in non-centrosymmetric materials departs from the well-established phenomenological Ohm's law. Instead of a linear relation between current and electric field,…
Covariant derivatives of Berry-type quantities: Application to nonlinear transport
Xiaoxiong Liu, Stepan S. Tsirkin, Ivo Souza
The derivatives of the Berry curvature and intrinsic orbital magnetic moment m in momentum space are relevant to various problems, including the nonlinear anomalous Hall effect…
Electrical magnetochiral anisotropy in trigonal tellurium from first principles
Xiaoxiong Liu, Ivo Souza, Stepan S. Tsirkin
Structural chirality gives rise to characteristic responses that change sign with the handedness of the crystal structure. One example is electrical magnetochiral anisotropy (eMChA…
Ab initio study of the nonlinear optical properties and d.c. photocurrent of the Weyl semimetal TaIrTe
Álvaro R. Puente-Uriona, Stepan S. Tsirkin, Ivo Souza +1
We present a first principles theoretical study employing nonlinear response theory to investigate the d.c. photocurrent generated by linearly polarized light in the type-II Weyl s…