References of "Ghosez, Philippe"
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See detailImproper ferroelectricity in perovskite oxide artificial superlattices
Bousquet, Eric ULg; Dawber, Matthew; Stucki, Nicolas et al

in Nature (2008), 452(7188), 732-736

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See detailFirst-principles calculations of the nonlinear optical susceptibilities and Raman scattering spectra of lithium niobate
Hermet, P.; Veithen, M.; Ghosez, Philippe ULg

in Journal of Physics : Condensed Matter (2007), 19

Nonlinear optical susceptibilities and nonresonant Raman scattering spectra of the ferroelectric phase of lithium niobate (LiNbO3) are computed using a first-principles approach based on density ... [more ▼]

Nonlinear optical susceptibilities and nonresonant Raman scattering spectra of the ferroelectric phase of lithium niobate (LiNbO3) are computed using a first-principles approach based on density functional theory and taking advantage of a recent implementation based on the nonlinear response formalism and the 2n+1 theorem. Infrared reflectivity spectra of the ferroelectric phase of LiNbO3 are also calculated. New assignments are proposed for the E-modes, clarifying a longstanding debate in the literature. In addition, it is shown that knowledge of the nonlinear optical susceptibility tensor of LiNbO3 does not significantly alter the profile of its Raman spectra in a configuration where the longitudinal optic modes are involved. [less ▲]

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See detailTailoring the properties of artificially layered ferroelectric superlattices
Dawber, Matthew; Stucki, Nicolas; Lichtensteiger, Celine et al

in Advanced Materials (2007), 49(23), 4153-4159

The polarization of PbTiO3/SrTiO3 superlattices is experimentally tuned from 0-60 mu C/cm(-2) and the transition temperature from room temperature to 1000 K while maintaining a perfect crystal structure ... [more ▼]

The polarization of PbTiO3/SrTiO3 superlattices is experimentally tuned from 0-60 mu C/cm(-2) and the transition temperature from room temperature to 1000 K while maintaining a perfect crystal structure and low leakage currents (see figure). A simple model based on Landau theory is developed as a guide for the straightforward production of samples with ferroelectric properties designed for particular applications. [less ▲]

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See detailRaman and infrared spectra of multiferroic bismuth ferrite from first principles
Hermet, Patrick ULg; Goffinet, Marco ULg; Kreisel, J. et al

in Physical Review. B, Condensed Matter and Materials Physics (2007), 75

The entire zone-center phonon spectrum of the R3c ferroelectric antiferromagnetic phase of bismuth ferrite is computed using a first-principles approach based on density functional theory. Two phonon ... [more ▼]

The entire zone-center phonon spectrum of the R3c ferroelectric antiferromagnetic phase of bismuth ferrite is computed using a first-principles approach based on density functional theory. Two phonon modes exhibiting eigendisplacement vectors that strongly overlap with the atomic distortions taking place at the ferroelectric structural phase transition are identified and give support to a transition with displacive character. Both Raman and infrared reflectivity spectra are also computed, providing benchmark theoretical results for the assignment of experimental spectra. [less ▲]

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See detailFirst-principles study of filled and unfilled antimony skutterudites
Ghosez, Philippe ULg; Veithen, Marek

in Journal of Physics : Condensed Matter (2007), 19

Using a first-principles approach based on density-functional theory, the electronic, dielectric and dynamical properties of the skutterudites CoSb3 and TlFeCo3Sb12 are studied. In particular, the ... [more ▼]

Using a first-principles approach based on density-functional theory, the electronic, dielectric and dynamical properties of the skutterudites CoSb3 and TlFeCo3Sb12 are studied. In particular, the electron localization tensor, static and dynamic effective charges, static and optical dielectric constants and phonon dispersion curves are computed. The Born effective charges are found to be significantly larger than the static charges of the ions. Moreover, the static dielectric constant of TlFeCo3Sb12 is found to be significantly larger than that of CoSb3. The analysis of the phonon dispersion curves reveals a low-energy mode due to coupled vibrations of Tl and Sb. This mode is at the origin of a well-defined peak in the phonon density of states of TlFeCo3Sb12 and its mode effective charge is related to the increase of the dielectric constant in TlFeCo3Sb12. Our results are compared to recent experiments performed on CoSb3 and TlFeCo3Sb12, and differences between the lattice dynamics of TlFeCo3Sb12 and other filled skutterudites are highlighted. [less ▲]

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See detailFirst-principles studies of ferroelectric oxides
Rabe, K. M.; Ghosez, Philippe ULg

in Physics of Ferroelectrics: A Modern Perspective (2007)

The application of first-principles methods to the study of ferroelectric oxides is reviewed. While the main focus is on the perovskites, particularly the most-studied compounds BaTiO3, PbTiO3, and SrTiO3 ... [more ▼]

The application of first-principles methods to the study of ferroelectric oxides is reviewed. While the main focus is on the perovskites, particularly the most-studied compounds BaTiO3, PbTiO3, and SrTiO3, other oxide families, including LiNbO3, layered perovskites, nitrites and nitrates, and electronic and magnetic ferroelectrics, are included. Results are presented for crystal structure, polarization and dielectric and piezoelectric coefficients. The identification of lattice instabilities through the computation of phonon dispersion relations for a high-symmetry reference phase is presented. Results at nonzero temperature, obtained through effective Hamiltonian and interatomic potential approaches, are given. Calculations for solid solutions, defects, thin films, superlattices and nanostructures are described. Challenges and prospects for future research are identified. [less ▲]

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See detailRaman scattering in crystalline oligothiophenes: A comparison between density functional theory and bond polarizability model
Hermet, P.; Izard, N.; Rahmani, A. et al

in Journal of Physical Chemistry B (2006), 110(49), 24869-24875

Raman intensity of intramolecular and lattice modes of crystalline alpha-bithiophene (alpha-2T) are investigated within density functional theory using a nonlinear response formalism. First, comparison ... [more ▼]

Raman intensity of intramolecular and lattice modes of crystalline alpha-bithiophene (alpha-2T) are investigated within density functional theory using a nonlinear response formalism. First, comparison between the calculated Raman spectrum and the experimental data allows the assignment of the main Raman lines over the whole frequency range. Then, a bond polarizability (BP) model, limited to first neighbors, is built. We show that, although the BP model cannot reproduce the changes of dielectric susceptibility under individual atomic displacements, it is accurate enough to reproduce the profile of the unpolarized nonresonant Raman spectrum of alpha-2T powder. Finally, the BP model, fitted on our first-principles results on alpha-2T, is applied with success to the alpha-quaterthiophene polymorph phases and alpha-sexithiophene, demonstrating on practical examples that first-principles and BP approaches are powerful complementary tools to calculate the nonresonant Raman spectrum of alpha-2T and make reasonable predictions on larger oligothiophenes. [less ▲]

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See detailFirst-principles study of barium titanate under hydrostatic pressure
Bousquet, Eric ULg; Ghosez, Philippe ULg

in Physical Review. B, Condensed Matter and Materials Physics (2006), 74

The behavior of the ferroelectric instability of cubic barium titanate under increasing hydrostatic pressure is investigated from first principles. Beyond a rapid suppression and then reappearance of this ... [more ▼]

The behavior of the ferroelectric instability of cubic barium titanate under increasing hydrostatic pressure is investigated from first principles. Beyond a rapid suppression and then reappearance of this instability at about 140 GPa, we highlight a sudden change in the dynamical behavior of BaTiO3 at a pressure of approximate to 20 GPa. We show that the ferroelectric instability at high pressure has a totally different character than at atmospheric pressure. From the analysis of the interatomic force constants, we demonstrate that the destabilizing role of the short-range forces at high pressure must be related to the change of the soft mode eigenvector rather than to an original electronic effect. [less ▲]

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See detailScaling of structure and electrical properties in ultrathin epitaxial ferroelectric heterostructures
Nagarajan, V.; Junquera, J.; He, J. Q. et al

in Journal of Applied Physics (2006), 100

Scaling of the structural order parameter, polarization, and electrical properties was investigated in model ultrathin epitaxial SrRuO3/PbZr0.2Ti0.8O3/SrRuO3/SrTiO3 heterostructures. High-resolution ... [more ▼]

Scaling of the structural order parameter, polarization, and electrical properties was investigated in model ultrathin epitaxial SrRuO3/PbZr0.2Ti0.8O3/SrRuO3/SrTiO3 heterostructures. High-resolution transmission electron microscopy images revealed the interfaces to be sharp and fully coherent. Synchrotron x-ray studies show that a high tetragonality (c/a similar to 1.058) is maintained down to 50 angstrom thick films, suggesting indirectly that ferroelectricity is fully preserved at such small thicknesses. However, measurement of the switchable polarization (Delta P) using a pulsed probe setup and the out-of-plane piezoelectric response (d(33)) revealed a systematic drop from similar to 140 mu C/cm(2) and 60 pm/V for a 150 angstrom thick film to 11 mu C/cm(2) and 7 pm/V for a 50 angstrom thick film. This apparent contradiction between the structural measurements and the measured switchable polarization is explained by an increasing presence of a strong depolarization field, which creates a pinned 180 degrees polydomain state for the thinnest films. Existence of a polydomain state is demonstrated by piezoresponse force microscopy images of the ultrathin films. These results suggest that the limit for a ferroelectric memory device may be much larger than the fundamental limit for ferroelectricity. (c) 2006 American Institute of Physics. [less ▲]

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See detailFinite-size effects in BaTiO3 nanowires
Geneste, G.; Bousquet, Eric ULg; Junquera, J. et al

in Applied Physics Letters (2006), 88

The size dependence of the ferroelectric properties of BaTiO3 nanowires is studied from first principles. We show that the ferroelectric distortion along the wire axis disappears below a critical diameter ... [more ▼]

The size dependence of the ferroelectric properties of BaTiO3 nanowires is studied from first principles. We show that the ferroelectric distortion along the wire axis disappears below a critical diameter of about 1.2 nm. This disappearance is related to a global contraction of the unit cell resulting from low atomic coordinations at the wire surface. It is shown that a ferroelectric distortion can be recovered under appropriate tensile strain conditions. (c) 2006 American Institute of Physics. [less ▲]

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See detailDirect evidence for ferroelectric polar distortion in ultrathin lead titanate perovskite films
Despont, L.; Koitzsch, C.; Clerc, F. et al

in Physical Review. B, Condensed Matter and Materials Physics (2006), 73

X-ray photoelectron diffraction is used to directly probe the intracell polar atomic distortion and tetragonality associated with ferroelectricity in ultrathin epitaxial PbTiO3 films. Our measurements ... [more ▼]

X-ray photoelectron diffraction is used to directly probe the intracell polar atomic distortion and tetragonality associated with ferroelectricity in ultrathin epitaxial PbTiO3 films. Our measurements, combined with ab initio calculations, unambiguously demonstrate noncentrosymmetry in films a few unit cells thick, imply that films as thin as three unit cells still preserve a ferroelectric polar distortion, and also show that there is no thick paraelectric dead layer at the surface. [less ▲]

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See detailFirst-principles modeling of ferroelectric oxide nanostructures
Ghosez, Philippe ULg; Junquera, J.

in Handbook of theoretical and computational nanotechnology (2006)

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See detailUnusual behavior of the ferroelectric polarization in PbTiO3/SrTiO3 superlattices
Dawber, M.; Lichtensteiger, C.; Cantoni, M. et al

in Physical Review Letters (2005), 95

Artificial PbTiO3/SrTiO3 superlattices were constructed using off-axis rf magnetron sputtering. X-ray diffraction and piezoelectric atomic force microscopy were used to study the evolution of the ... [more ▼]

Artificial PbTiO3/SrTiO3 superlattices were constructed using off-axis rf magnetron sputtering. X-ray diffraction and piezoelectric atomic force microscopy were used to study the evolution of the ferroelectric polarization as the ratio of PbTiO3 to SrTiO3 was changed. For PbTiO3 layer thicknesses larger than the 3-unit cell SrTiO3 thickness used in the structure, the polarization is found to be reduced as the PbTiO3 thickness is decreased. This observation confirms the primary role of the depolarization field in the polarization reduction in thin films. For the samples with ratios of PbTiO3 to SrTiO3 of less than one, a surprising recovery of ferroelectricity that cannot be explained by electrostatic considerations was observed. [less ▲]

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See detailNonlinear optical susceptibilities, Raman efficiencies, and electro-optic tensors from first-principles density functional perturbation theory
Veithen, M.; Gonze, X.; Ghosez, Philippe ULg

in Physical Review. B, Condensed Matter and Materials Physics (2005), 71

The nonlinear response of infinite periodic solids to homogenous electric fields and collective atomic displacements is discussed in the framework of density functional perturbation theory. The approach ... [more ▼]

The nonlinear response of infinite periodic solids to homogenous electric fields and collective atomic displacements is discussed in the framework of density functional perturbation theory. The approach is based on the 2n+1 theorem applied to an electric-field-dependent energy functional. We report the expressions for the calculation of the nonlinear optical susceptibilities, Raman scattering efficiencies, and electro-optic (EO) coefficients. Different formulations of third-order energy derivatives are examined and their convergence with respect to the k-point sampling is discussed. We apply our method to a few simple cases and compare our results to those obtained with distinct techniques. Finally, we discuss the effect of a scissors correction on the EO coefficients and nonlinear optical susceptibilities. [less ▲]

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See detailTemperature dependence of the electro-optic tensor and refractive indices of BaTiO3 from first principles
Veithen, M.; Ghosez, Philippe ULg

in Physical Review. B, Condensed Matter and Materials Physics (2005), 71

We present a method to compute the temperature dependence of the refractive indices and electro-optic coefficients of ferroelectrics from a first-principles effective Hamiltonian and apply it to BaTiO3 in ... [more ▼]

We present a method to compute the temperature dependence of the refractive indices and electro-optic coefficients of ferroelectrics from a first-principles effective Hamiltonian and apply it to BaTiO3 in its tetragonal phase. We show that the effective Hamiltonian is a valid approach to study optical properties. We compare our formalism with the model of DiDomenico and Wemple and justify why the latter was successful, although its basic assumption is not met in practice. [less ▲]

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See detailFerroelectricity and tetragonality in ultrathin PbTiO3 films
Lichtensteiger, C.; Triscone, J. M.; Junquera, J. et al

in Physical Review Letters (2005), 94

The evolution of tetragonality with thickness has been probed in epitaxial c-axis oriented PbTiO3 films with thicknesses ranging from 500 down to 24 Angstrom. High resolution x ray pointed out a ... [more ▼]

The evolution of tetragonality with thickness has been probed in epitaxial c-axis oriented PbTiO3 films with thicknesses ranging from 500 down to 24 Angstrom. High resolution x ray pointed out a systematic decrease of the c-axis lattice parameter with decreasing film thickness below 200 Angstrom. Using a first-principles model Hamiltonian approach, the decrease in tetragonality is related to a reduction of the polarization attributed to the presence of a residual unscreened depolarizing field. It is shown that films below 50 Angstrom display a significantly reduced polarization but still remain ferroelectric. [less ▲]

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See detailA brief introduction to the ABINIT software project
Gonze, X.; Rignanese, G.-M.; Verstraete, Matthieu ULg et al

in Zeitschrift für Kristallographie (2005), 220

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See detailPhysique (J. Kane & M. Sternheim)
Ghosez, Philippe ULg; Hoebeke, Maryse ULg; Llabres, Gabriel ULg

Book published by Dunod - 3rd ed. (2004)

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See detailFirst-principles study of the electro-optic effect in ferroelectric oxides
Veithen, M.; Gonze, X.; Ghosez, Philippe ULg

in Physical Review Letters (2004), 93

We first present a method to compute the electro-optic tensor from first principles, explicitly taking into account the electronic, ionic and piezoelectric contributions. We then study the nonlinear optic ... [more ▼]

We first present a method to compute the electro-optic tensor from first principles, explicitly taking into account the electronic, ionic and piezoelectric contributions. We then study the nonlinear optic behavior of three paradigmatic ferroelectric oxides. Our calculations reveal the dominant contribution of the soft mode to the electro-optic coefficients in LiNbO3 and BaTiO3 and its minor role in PbTiO3. We identify the coupling between the electric field and the polar atomic displacements along the B-O chains as the origin of the large electro-optic response in perovskite ABO(3) compounds. [less ▲]

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See detailCritical thickness for ferroelectricity in perovskite ultrathin films
Junquera, J.; Ghosez, Philippe ULg

in Nature (2003), 422(6931), 506-509

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