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First Principles Study of Structural, Electronic and Magnetic Interplay in Ferroelectromagnetic Yttrium Manganite
Alessio Filippetti, Nicola A. Hill
We present results of local spin density approximation pseudopotential calculations for the ferroelectromagnet, yttrium manganite (YMnO3). The origin of the differences between fer…
Theory and applications of the stress density
Alessio Filippetti, Vincenzo Fiorentini
Drawing on the theory of quantum mechanical stress, we introduce the stress density in density functional theory. In analogy with the Chetty-Martin energy density, the stress densi…
Magnetic reconstruction at (001) CaMnO surface
Alessio Filippetti, Warren E. Pickett
The Mn-terminated (001) surface of the stable anti-ferromagnetic insulating phase of cubic perovskite CaMnO is found to undergo a magnetic reconstruction consisting on a spin-f…
Electronic Characteristics of Quasi-2D Metallochloronitrides: Na(x)HfNCL (T_c=25 K)
R. Weht, A. Filippetti, W. E. Pickett
Local density functional results are presented for the electron-doped metallochloronitrides A(x)ZrNCl and A(x)HfNCl, A = Li or Na, which superconduct up to 25K. The alkali non-stoi…