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- Igor A. Abrikosov, Andreas E. Kissavos, +9 authors S. I. Simak
- 2009

We report on the results of a systematic ab initio study of the magnetic structure of Fe rich fcc FeNi binary alloys for Ni concentrations up to 50 at. %. Calculations are carried out within density-functional theory using two complementary techniques, one based on the exact muffin-tin orbital theory within the coherent potential approximation and another… (More)

- A Landa, P Söderlind, A V Ruban, O E Peil, L Vitos
- Physical review letters
- 2009

The phase stability of group VB (V, Nb, and Ta) transition metals is explored by first-principles electronic-structure calculations. Alloying with a small amount of a neighboring metal can either stabilize or destabilize the body-centered-cubic phase relative to low-symmetry rhombohedral phases. We show that band-structure effects determine phase stability… (More)

- Evgeniya Kabliman, Peter Blaha, Karlheinz Schwarz, Oleg E. Peil, Andrei V. Ruban, Börje Johansson
- 2011

Configurational thermodynamics of the Fe-Cr sigma phase is investigated on the basis of an Ising-type configurational Hamiltonian and a single-site mean-field model for the free energy. The parameters of the statistical models are obtained from efficient first-principles calculations using different computational techniques. We demonstrate that the… (More)

- Evgeniya Kabliman, Andrei V. Ruban, Peter Blaha, Oleg Peil
- 2012

- Oleg E Peil, Antoine Georges, Frank Lechermann
- Physical review letters
- 2011

We present an explanation for the puzzling spectral and transport properties of layered cobaltates close to the band-insulator limit, which relies on the key effect of charge ordering. Blocking a significant fraction of the lattice sites deeply modifies the electronic structure in a way that is shown to be quantitatively consistent with photoemission… (More)

- Markus Aichhorn, Leonid Pourovskii, +9 authors Olivier Parcollet
- Computer Physics Communications
- 2016

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