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19972026
most citedThe SIESTA method for ab initio order-N materials simulation

12k citations

Showing 2005Show all

7 papers · 1 filter

cond-mat.mtrl-sci2005★ 34 cited

Density functionals and half-metalicity in La2/3Sr1/3MnO3

V. Ferrari, J. M. Pruneda, Emilio Artacho

The electronic structure and equilibrium geometry of La2/3Sr1/3MnO3 are studied theoretically by means of density functional calculations. The doping is treated by introducing hole…

cond-mat.mtrl-sci2005★ 111 cited

Magnetoelectric Coupling in epsilon-Fe2O3

M. Gich, C. Frontera, A. Roig +5

Nanoparticles of the ferrimagnetic epsilon-Fe2O3 oxide have been synthesized by sol-gel method. Here, we report on the measurements of the dielectric permittivity as a function of…

cond-mat.mes-hall2005★ 38 cited

Long-range ferromagnetism of Mn12 acetate single-molecule magnets under a transverse magnetic field

F. Luis, J. Campo, J. Gomez +3

We use neutron diffraction to probe the magnetization components of a crystal of Mn12 single-molecule magnets. Each of these molecules behaves, at low temperatures, as a nanomagnet…

cond-mat.mtrl-sci2005★ 259 cited

Molecular and dissociative absorption of multiple hydrogens on transition metal decorated C60

T. Yildirim, J. Iniguez, S. Ciraci

Recently we have predicted [Phys. Rev. Lett. May 2005(cond-mat/0504694)] that Ti-decorated carbon nanotubes can absorb up to 8-wt% hydrogen at ambient conditions. Here we show that…

cond-mat.mtrl-sci2005★ 207 cited

Spin filtering through ferromagnetic BiMnO3 tunnel barriers

M. Gajek, M. Bibes, A. Barthelemy +5

We report on experiments of spin filtering through ultra-thin single-crystal layers of the insulating and ferromagnetic oxide BiMnO3 (BMO). The spin polarization of the electrons t…

cond-mat.mtrl-sci2005★ 67 cited

Phase diagram of silicon from atomistic simulations

M. Kaczmarski, O. N. Bedoya-Martinez, E. R. Hernandez

In this letter we present a calculation of the temperature-pressure phase diagram of Si in a range of pressures covering from -5 to 20 GPa and temperatures up to the melting point.…