54 citations · 115 across the 3 of their papers we have counts for
3 papers
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…
The role of N defects in paramagnetic CrN at finite temperatures from first-principles
Elham Mozafari, Björn Alling, Peter Steneteg +1
Simulations of defects in paramagnetic materials at high temperature constitute a formidable challenge to solid state theory due to the interaction of magnetic disorder, vibrations…
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…