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Electronic structure beyond the generalized gradient approximation for Ni$_2$MnGa

Autor: Baigutlin, D. R., Sokolovskiy, V. V., Miroshkina, O. N., Zagrebin, M. A., Nokelainen, J., Pulkkinen, A., Barbiellini, B., Pussi, K., Lähderanta, E., Buchelnikov, V. D., Zayak, A. T.

Publikováno v: Phys. Rev. B 102, 045127 (2020)

The stability of the nonmodulated martensitic phase, the austenitic Fermi surface and the phonon dispersion relations for ferromagnetic Ni$_2$MnGa are studied using density functional theory. Exchange-correlation effects are considered with various d

Externí odkaz: http://arxiv.org/abs/2008.02553

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Ab initio description of the Bi$_2$Sr$_2$CaCu$_2$O$_{8+\delta}$ electronic structure

Autor: Nokelainen, J., Lane, C., Markiewicz, R. S., Barbiellini, B., Pulkkinen, A., Singh, B., Sun, J., Pussi, K., Bansil, A.

Publikováno v: Phys. Rev. B 101, 214523 (2020)

Bi-based cuprate superconductors are important materials for both fundamental research and applications. As in other cuprates, the superconducting phase in the Bi compounds lies close to an antiferromagnetic phase. Our density functional theory calcu

Externí odkaz: http://arxiv.org/abs/2003.04034

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Gate-tunable magnetism of C adatoms on graphene

Autor: Nokelainen, J., Rozhansky, I. V., Barbiellini, B., Lähderanta, E., Pussi, K.

Publikováno v: Phys. Rev. B 99, 035441 (2019)

We have performed density functional theory calculations of graphene decorated with carbon adatoms, which bind at the bridge site of a C--C bond. Earlier studies have shown that the C adatoms have magnetic moments and have suggested the possibility o

Externí odkaz: http://arxiv.org/abs/1805.06044

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