Search Results - "Adams, Donat J"

Classification of perovskite structural types with dynamical octahedral tilting by Adams, Donat J, Churakov, Sergey V

“…Perovskites ABX with delocalized positions of the X atoms represent a distinct class of dynamically distorted structures with peculiar structural relations and…”
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Quantum mechanical theory diffusion in solids. An application to H in silicon and Li in LiFePO4 by Adams, Donat J.

“…We develop a fully quantum mechanical formalism to calculate ionic transition states in solids and determine diffusion constants for H in Si and Li and Fe in…”
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Stable ferromagnetism and doping-induced half-metallicity in asymmetric graphene nanoribbons by Adams, Donat J., Gröning, Oliver, Pignedoli, Carlo A., Ruffieux, Pascal, Fasel, Roman, Passerone, Daniele

“…We propose a class of graphene nanoribbons showing strong intrinsic ferromagnetic behavior due to their asymmetry. Such ribbons are based on a zigzag-edged…”
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Identifying Photoreaction Products in Cinnamate-Based Photoalignment Materials by Adams, Donat J, Chappellet, Sabrina, Lincker, Frédéric, Ibn-Elhaj, Mohammed, Watts, Benjamin, Iannuzzi, Marcella, Šišak Jung, Dubravka, Pignedoli, Carlo A, Passerone, Daniele

“…A novel joint computational and experimental strategy is developed and applied for the detection and the identification of photoreaction products in…”
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Quantum mechanical theory diffusion in solids. An application to H in silicon and Li in LiFePO sub(4) by Adams, Donat J

“…We develop a fully quantum mechanical formalism to calculate ionic transition states in solids and determine diffusion constants for H in Si and Li and Fe in…”
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Stabilization of dynamically unstable cystal structures in the decoupled anharmonic mode approximation (DAMA) by Adams, Donat J.

“…Abstract only…”
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Dynamical tilting in halide perovskites by Adams, Donat J, Churakov, Sergey V

“…Naturals and synthetic perovskites are widely used functional materials thanks to their particular physical properties, such as superconductivity,…”
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Study of the volume and spin collapse in orthoferrite LuFeO 3 using LDA + U by Adams, Donat J., Amadon, Bernard

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Ab initio molecular dynamics study of Ca Si O 3 perovskite at P − T conditions of Earth’s lower mantle by Adams, Donat J., Oganov, Artem R.

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Study of the volume and spin collapse in orthoferrite LuFeO_3 using LDA+U by Adams, Donat J, Amadon, Bernard

“…Phys. Rev. B 79, 115114 (2009) Rare earth (R) orthoferrites RFeO_3 exhibit large volume transitions associated with a spin collapse. We present here ab initio…”
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Stable ferromagnetism and doping induced half-metallicity in asymmetric graphene nanoribbons by Adams, Donat J, Gröning, Oliver, Pignedoli, Carlo A, Ruffieux, Pascal, Fasel, Roman, Passerone, Daniele

“…We propose a class of graphene nanoribbons showing strong intrinsic ferromagnetic behavior due to their asymmetry. Such ribbons are based on a zig-zag edged…”
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First-principles study of the effect of Fe impurities in MgO at geophysically relevant pressures by Adams, Donat J, Temmerman, W. M, Szotek, Z

“…The self-interaction corrected local spin density (SIC-LSD) formalism and the standard GGA treatment of the exchange-correlation energy have been applied to…”
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