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- Björn Alling, A. V. Ruban, +7 authors L. Hultman
- 2009

Abrikosov, Mixing and decomposition thermodynamics of c-Ti1-xAlxN from first-principles calculations, 2007, Physical Review B. We describe an efficient first-principles method that can be used to calculate mixing enthalpies of transition metal nitrides with B1 structure and substitutional disorder at the metal sublattice. The technique is based on the… (More)

- 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

The site occupation of binary Fe-Cr, Co-Cr, Re-W and Fe-V sigma phases is studied in the present work with a first-principles-based single-site mean field theory. We show that the alloy components in these systems exhibit similar site preferences except for the Re-W system, where the occupation of two sites is reversed in agreement with previously published… (More)

- 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

We present the TRIQS/DFTTools package, an application based on the TRIQS library that connects this toolbox to realistic materials calculations based on density functional theory (DFT). In particular, TRIQS/DFTTools together with TRIQS allows an efficient implementation of DFT plus dynamical mean-field theory (DMFT) calculations. It supplies tools and… (More)

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