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Comparing the performance of LDA and GGA functionals in predicting the lattice thermal conductivity of semiconductor materials: the case of AlAs
Marco Arrigoni, Georg K. H. Madsen
In this contribution we assess the performance of two different exchange-correlation functionals in the first-principle prediction of the lattice thermal conductivity of bulk semic…
Orbital-free approximations to the kinetic-energy density in exchange-correlation MGGA functionals: tests on solids
Fabien Tran, Péter Kovács, Leila Kalantari +2
A recent study of Mejia-Rodriguez and Trickey [Phys. Rev. A 96, 052512 (2017)] showed that the deorbitalization procedure (replacing the exact Kohn-Sham kinetic-energy density by a…
Ab initio lattice thermal conductivity of bulk and thin-film -AlO
Bonny Dongre, Jesús Carrete, Natalio Mingo +1
The thermal conductivities () of bulk and thin-film -AlO are calculated from first principles using both the local density approximation (LDA), and the generalized gr…
Vibrational properties of metastable polymorph structures by machine learning
Fleur Legrain, Ambroise van Roekeghem, Stefano Curtarolo +3
Despite vibrational properties being critical for the ab initio prediction of the finite temperature stability and transport properties of solids, their inclusion in ab initio mate…