722 citations · 3.1k across the 23 of their papers we have counts for
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cond-mat.mtrl-sci2014★ 54 cited
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…
cond-mat.mtrl-sci2014★ 152 cited
Thermal Anharmonic Effects in PbTe from First Principles
A. H. Romero, E. K. U. Gross, M. J. Verstraete +1
We investigate the harmonic and anharmonic contributions to the phonon spectrum of lead telluride, and perform a complete characterization of how the anharmonic effects dominate th…