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9 papers · 2 filters
Reconsidering the possibility of room temperature ferromagnetism in Mn doped Zirconium oxide
Akash Chakraborty, Georges Bouzerar
The possibility to induce long range ferromagnetic order by doping oxides with transition metal ions has become a very exciting challenge in the last decade. Theoretically, it has…
Accuracy of generalized gradient approximation functionals for density functional perturbation theory calculations
Lianhua He, Fang Liu, Geoffroy Hautier +6
We assess the validity of various exchange-correlation functionals for computing the structural, vibrational, dielectric, and thermodynamical properties of materials in the framewo…
Quantum Peierls stress of straight and kinked dislocations and effect of non-glide stresses
B. Barvinschi, L. Proville, D. Rodney
It was recently shown that to predict reliable Peierls stresses from atomistic simulations, one has to correct the Peierls barrier by the zero-point energy difference between the i…
Poisson ratio and excess low-frequency vibrational states in glasses
Eugène Duval, Thierry Deschamps, Lucien Saviot
In glass, starting from a dependence of the Angell's fragility on the Poisson ratio [V. N. Novikov and A. P. Sokolov, Nature 431, 961 (2004)], and a dependence of the Poisson ratio…
Conducting boron sheets formed by the reconstruction of the α-boron (111) surface
Maximilian Amsler, Silvana Botti, Miguel A. L. Marques +1
Systematic ab initio structure prediction was applied for the first time to predict low energy surface reconstructions by employing the minima hopping method on the α-boron (111) s…
First-principles predicted low-energy structures of NaSc(BH4)4
Tran Doan Huan, Maximilian Amsler, Silvana Botti +2
According to previous interpretations of experimental data, sodium-scandium double-cation borohydride NaSc(BH) crystallizes in the crystallographic space group where…