652 citations · 1.1k across the 11 of their papers we have counts for
5 papers · 1 filter
Finite temperature elastic constants of paramagnetic materials within the disordered local moment picture from ab initio molecular dynamics calculations
Elham Mozafari, Nina Shulumba, Peter Steneteg +2
We present a theoretical scheme to calculate the elastic constants of magnetic materials in the high-temperature paramagnetic state. Our approach is based on a combination of disor…
Vibrational free energy and phase stability of paramagnetic and antiferromagnetic CrN from ab-initio molecular dynamics
Nina Shulumba, Björn Alling, Olle Hellman +4
We present a theoretical first-principles method to calculate the free energy of a magnetic system in its high-temperature paramagnetic phase, including vibrational, electronic, an…
Effects of configurational disorder on adatom mobilities on TiAlN(001) surfaces
B. Alling, P. Steneteg, C. Tholander +4
We use metastable NaCl-structure Ti0.5Al0.5N alloys to probe effects of configurational disorder on adatom surface diffusion dynamics which control phase stability and nanostructur…
Equation of state of paramagnetic CrN from ab initio molecular dynamics
Peter Steneteg, Björn Alling, Igor A. Abrikosov
Equation of state for chromium nitride has been debated in the literature in connection with a proposed collapse of its bulk modulus following the pressure induced transition from…
Wavefunction extended Lagrangian Born-Oppenheimer molecular dynamics
Peter Steneteg, Igor A. Abrikosov, Valery Weber +1
Extended Lagrangian Born-Oppenheimer molecular dynamics [Niklasson, Phys. Rev. Lett. 100 123004 (2008)] has been generalized to the propagation of the electronic wavefunctions. The…