321 citations · 793 across the 13 of their papers we have counts for
13 papers
Sampling dependent systematic errors in effective harmonic models
Erki Metsanurk, Mattias Klintenberg
Effective harmonic methods allow for calculating temperature dependent phonon frequencies by incorporating the anharmonic contributions into an effective harmonic Hamiltonian. The…
Langevin dynamics with spatial correlations as a model for electron-phonon coupling
A. Tamm, M. Caro, A. Caro +3
Stochastic Langevin dynamics has been traditionally used as a tool to describe non-equilibrium processes. When utilized in systems with collective modes, traditional Langevin dynam…
First-principles study of point defects at semicoherent interface
Erki Metsanurk, Alfredo Caro, Artur Tamm +2
Modeling semicoherent metal-metal interfaces has so far been performed using atomistic simulations based on semiempirical interatomic potentials. We demonstrate through more precis…
On the large magnetic anisotropy of Fe_{2}P
Marcio Costa, Oscar Grånäs, Anders Bergman +4
We present an investigation on the large magnetic anisotropy of Fe_{2}P, based on {\it Ab Initio} density-functional theory calculations, with a full potential linear muffin-tin or…
Possible high-temperature superconductors predicted from electronic structure and data-filtering algorithms
M. Klintenberg, O. Eriksson
We report here the completion of the electronic structure of the majority of the known stoichiometric inorganic compounds, as listed in the International Crystal Structure Data-bas…
Carbon release by selective alloying of transition metal carbides
Mikael Råsander, Erik Lewin, Ola Wilhelmsson +4
We have performed first principles density functional theory calculations on TiC alloyed on the Ti sublattice with 3d transition metals ranging from Sc to Zn. The theory is accompa…