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- Pietro Delugas, Alessio Filippetti, Vincenzo Fiorentini, Daniel I Bilc, Denis Fontaine, Philippe Ghosez
- Physical review letters
- 2011

We describe the intrinsic mechanism of 2-dimensional electron confinement at the n-type SrTiO3/LaAlO3 interface as a function of the sheet carrier density n(s) via advanced first-principles calculations. Electrons localize spontaneously in Ti 3d(xy) levels within a thin (≲2 nm) interface-adjacent SrTiO3 region for n(s) lower than a threshold value… (More)

- Daniel I Bilc, Geoffroy Hautier, David Waroquiers, Gian-Marco Rignanese, Philippe Ghosez
- Physical review letters
- 2015

Thermoelectrics are promising for addressing energy issues but their exploitation is still hampered by low efficiencies. So far, much improvement has been achieved by reducing the thermal conductivity but less by maximizing the power factor. The latter imposes apparently conflicting requirements on the band structure: a narrow energy distribution and a low… (More)

- V V Krishnamurthy, Jonathan C. Lang, +7 authors Daniel I Bilc
- Physical review letters
- 2007

We combine x-ray magnetic circular dichroism spectroscopy at Fe L2,3 edges, at Eu M4,5 edges, x-ray absorption spectroscopy (XAS) investigation of Eu valence, and local spin density calculations, to show that the filled skutterudite Eu0.95Fe4Sb12 is a ferrimagnet in which the Fe 3d moment and the Eu2+ 4f moment are magnetically ordered with dominant… (More)

- Marcos Veríssimo-Alves, Pablo García-Fernández, Daniel I Bilc, Philippe Ghosez, J Junquera
- Physical review letters
- 2012

We report first-principles characterization of the structural and electronic properties of (SrTiO3)5/(SrRuO3)1 superlattices. We show that the system exhibits a spin-polarized two-dimensional electron gas, extremely confined to the 4d orbitals of Ru in the SrRuO3 layer. Every interface in the superlattice behaves as a minority-spin half-metal ferromagnet,… (More)

- Daniel I Bilc, David Joseph Singh
- Physical review letters
- 2006

Density functional calculations for K(0.5)Li(0.5)NbO(3) show strong A-site driven ferroelectricity, even though the average tolerance factor is significantly smaller than unity and there is no stereochemically active A-site ion. This is due to the frustration of tilt instabilities by A-site disorder. There are very large off centerings of the Li ions, which… (More)

- Hartwin Peelaers, Ebru Durgun, +4 authors François M. Peeters
- Journal of physics. Condensed matter : an…
- 2017

The effect of B and P dopants on the band structure of Si nanowires is studied using electronic structure calculations based on density functional theory. At low concentrations a dispersionless band is formed, clearly distinguishable from the valence and conduction bands. Although this band is evidently induced by the dopant impurity, it turns out to have… (More)

- Daniel I Bilc, Frederico D. Novaes, Jorge Íñiguez, Pablo Ordejón, Philippe Ghosez
- ACS nano
- 2012

Understanding the effects that govern electronic transport in ferroelectric tunnel junctions (FTJs) is of vital importance to improve the efficiency of devices such as ferroelectric memories with nondestructive readout. However, our current knowledge (typically based on simple semiempirical models or first-principles calculations restricted to the limit of… (More)

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