activity
20092023
most citedFirst-principles model potentials for lattice-dynamical studies: general methodology and example of application to ferroic perovskite oxides

133 citations · 237 across the 8 of their papers we have counts for

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Showing 2013Show all

2 papers · 1 filter

cond-mat.mtrl-sci2013★ 48 cited

A first-principles investigation of the thermodynamic and mechanical properties of Ni-Ti-Sn Heusler and half-Heusler materials

P. Hermet, K. Niedziolka, P. Jund

First principles calculations of the vibrational, thermodynamic and mechanical properties of the Ni-Ti-Sn Heusler and half-Heusler compounds have been performed. First, we have cal…

cond-mat.mtrl-sci2013★ 133 cited

First-principles model potentials for lattice-dynamical studies: general methodology and example of application to ferroic perovskite oxides

Jacek C. Wojdeł, Patrick Hermet, Mathias P. Ljungberg +2

We present a scheme to construct model potentials, with parameters computed from first principles, for large-scale lattice-dynamical simulations of materials. Our method mimics the…