85 citations · 221 across the 8 of their papers we have counts for
7 papers · 1 filter
Effects of W alloying on the electronic structure, phase stability and thermoelectric power factor in epitaxial CrN thin films
Niraj Kumar Singh, Victor Hjort, Sanath Kumar Honnali +5
CrN-based alloy thin films are of interest as thermoelectric materials for energy harvesting. Ab initio calculations show that dilute alloying of CrN with 3 at.% W substituting Cr,…
Phase stability of Fe from first-principles: atomistic spin dynamics coupled with ab initio molecular dynamics simulations and thermodynamic integration
Davide Gambino, Johan Klarbring, Björn Alling
The calculation of free energies from first principles in materials is a formidable task which enables the prediction of phase stability with high accuracy; these calculations are…
P-type behavior of CrN thin films by control of point defects
Arnaud le Febvrier, Davide Gambino, Fabien Giovannelli +5
We report the results of a combined experimental and theoretical study on nonstoichiometric CrN1+d thin films grown by reactive magnetron sputtering on c-plane sapphire, MgO (100)…
Longitudinal spin fluctuations in bcc and liquid Fe at high temperature and pressure calculated with a supercell approach
Davide Gambino, Marian Arale Brännvall, Amanda Ehn +2
Investigation of magnetic materials at realistic conditions with first-principles methods is a challenging task due to the interplay of vibrational and magnetic degrees of freedom.…
Superionic-like diffusion in an elemental crystal: bcc Titanium
D. G. Sangiovanni, J. Klarbring, D. Smirnova +5
Recent theoretical investigations [Belonoshko et al. Nature Geoscience 10, 312 (2017)] revealed occurrence of concerted migration of several atoms in bcc Fe at inner-core temperatu…
Assessing the SCAN functional for itinerant electron ferromagnets
M. Ekholm, D. Gambino, H. J. M. Jönsson +3
Density functional theory is a standard model for condensed matter theory and computational material science. The accuracy of density functional theory is limited by accuracy of th…
Lattice relaxations in disordered Fe-based materials in the paramagnetic state from first principles
Davide Gambino, Björn Alling
In this work we propose a method for the structural relaxation of magnetic materials in the paramagnetic regime, in an adiabatic fast-magnetism approximation within the disordered…