References of "Ghosez, Philippe"
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See detailFirst-principles study of the lattice dynamical properties of strontium ruthenate
Miao, Naihua ULg; Bristowe, Nicholas ULg; Xu, Bin et al

in Journal of Physics : Condensed Matter (2014), 26

By means of first-principles calculations, various properties of SrRuO3 are investigated, focusing on its lattice dynamical properties. Despite having a Goldschmidt tolerance factor very close to 1, the ... [more ▼]

By means of first-principles calculations, various properties of SrRuO3 are investigated, focusing on its lattice dynamical properties. Despite having a Goldschmidt tolerance factor very close to 1, the phonon dispersion curves of the high-temperature cubic phase of SrRuO3 show strong antiferrodistortive instabilities. The energetics of metastable phases with different tilt patterns are discussed, concluding that the coupling of oxygen rotation modes with anti-polar Sr motion plays a key role in stabilizing the Pnma phase with respect to alternative rotation patterns. Our systematic analysis confirms previous expectations and contributes to rationalizing better why many ABO3 perovskites, including metallic compounds, exhibit an orthorhombic ground state. The zone-center phonon modes of the Pnma phase have been computed, from which we propose partial reassignment of available experimental data. The full dispersion curves have also been obtained, constituting benchmark results for the interpretation of future measurements and providing access to thermodynamical properties. [less ▲]

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See detailElectric control of the magnetization in BiFeO3/LaFeO3 superlattices
Zanolli, Zeila ULg; Wojdeł, Jacek; Iniguez, Jorge et al

in Physical Review B (2013), 88

First-principles techniques are used to investigate the behavior of BiFeO3/LaFeO3 perovskite oxide superlattices epitaxially grown on a (001)-SrTiO3 substrate. The calculations show that 1/1 superlattices ... [more ▼]

First-principles techniques are used to investigate the behavior of BiFeO3/LaFeO3 perovskite oxide superlattices epitaxially grown on a (001)-SrTiO3 substrate. The calculations show that 1/1 superlattices exhibit a Pmc21 ground state combining a trilinear coupling of one polar and two oxygen rotational lattice modes, and weak ferromagnetism. The microscopic mechanism allowing one to manipulate the magnetization with an electric field in such systems is presented and its dependence on strain and chemical substitution is discussed. BiFeO3/LaFeO3 artificial superlattices appear to be good candidates to achieve electric switching of magnetization at room temperature. [less ▲]

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See detailFirst-principles model potentials for lattice-dynamical studies: general methodology and example of application to ferroic perovskite oxides
Wojdeł, Jacek; Hermet, Patrick ULg; Ljungberg, Mathias et al

in Journal of Physics : Condensed Matter (2013), 25

We present a scheme to construct model potentials, with parameters computed from first principles, for large-scale lattice-dynamical simulations of materials. We mimic the traditional solid-state approach ... [more ▼]

We present a scheme to construct model potentials, with parameters computed from first principles, for large-scale lattice-dynamical simulations of materials. We mimic the traditional solid-state approach to the investigation of vibrational spectra, i.e., we start from a suitably chosen reference configuration of the compound and describe its energy as a function of arbitrary atomic distortions by means of a Taylor series. Such a form of the potential-energy surface is general, trivial to formulate for any material, and physically transparent. Further, such models involve clear-cut approximations, their precision can be improved in a systematic fashion, and their simplicity allows for convenient and practical strategies to compute/fit the potential parameters. We illustrate our scheme with two challenging cases in which the model potential is strongly anharmonic, namely, the ferroic perovskite oxides PbTiO3 and SrTiO3. Studying these compounds allows us to better describe the connection between the so-called effective-Hamiltonian method and ours (which may be seen as an extension of the former), and to show the physical insight and predictive power provided by our approach—e.g., we present new results regarding the factors controlling phase-transition temperatures, novel phase transitions under elastic constraints, an improved treatment of thermal expansion, etc. [less ▲]

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See detailImproper ferroelectricity and multiferroism in 2H-BaMnO3
Varignon, Julien ULg; Ghosez, Philippe ULg

in Physical Review. B, Condensed Matter and Materials Physics (2013), 87

Using first-principles calculations, we study theoretically the stable 2H hexagonal structure of BaMnO3. We show that from the stable high-temperature P63/mmc structure, the compound should exhibit an ... [more ▼]

Using first-principles calculations, we study theoretically the stable 2H hexagonal structure of BaMnO3. We show that from the stable high-temperature P63/mmc structure, the compound should exhibit an improper ferroelectric structural phase transition to a P63cm ground state. Combined with its antiferromagnetic properties, 2H-BaMnO3 is therefore expected to be multiferroic at low temperature. The phase transition mechanism in BaMnO3 appears similar to what was reported in YMnO3 in spite of totally different atomic arrangement, cation sizes, and Mn valence state. [less ▲]

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See detailLattice dynamics of multiferroic BiFeO3 studied by inelastic x-ray scattering
Borissenko, Elena; Goffinet, Marco ULg; Bosak, Alexei et al

in Journal of Physics : Condensed Matter (2013), 25

We report an experimental study of the phonon dispersion in BiFeO3 single crystals at ambient conditions by inelastic x-ray scattering (IXS). The phonon dispersions were recorded along several symmetry ... [more ▼]

We report an experimental study of the phonon dispersion in BiFeO3 single crystals at ambient conditions by inelastic x-ray scattering (IXS). The phonon dispersions were recorded along several symmetry directions up to 35 meV. Our results compare favorably with first-principles calculations performed using density functional theory (DFT) within the local-density approximation (LDA). We resolve a discrepancy concerning the symmetry of the optical phonon branches observed by Raman spectroscopy, determine the energy of the lowest Raman and infrared silent mode, and derive a subset of the elastic moduli of BiFeO3. [less ▲]

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See detailFirst-principles modeling of the thermoelectric properties of SrTiO3/SrRuO3 superlattices
Garcia-Fernandez, Pablo; Verissimo-Alves, Marcos; Bilc, Daniel ULg et al

in Physical Review. B, Condensed Matter and Materials Physics (2012), 86

Using a combination of first-principles simulations, based on density functional theory and Boltzmann’s semiclassical theory, we have calculated the transport and thermoelectric properties of the half ... [more ▼]

Using a combination of first-principles simulations, based on density functional theory and Boltzmann’s semiclassical theory, we have calculated the transport and thermoelectric properties of the half-metallic twodimensional electron gas confined in single SrRuO3 layers of SrTiO3/SrRuO3 periodic superlattices. Close to the Fermi energy, we find that the semiconducting majority-spin channel displays a very large in-plane component of the Seebeck tensor at room temperature, S ∼ 1500 μV/K, and the minority-spin channel shows good in-plane conductivity, σ = 2.5 (m cm)−1. However, we find that the total power factor and thermoelectric figure of merit for reduced doping is too small for practical applications. Our results support that the confinement of the electronic motion is not the only thing that matters to describe the main features of the transport and thermoelectric properties with respect the chemical doping, but the shape of the electronic density of states, which in our case departs from the free-electron behavior, is also important. The evolution of the electronic structure, electrical conductivity, Seebeck coefficient, and power factor as a function of the chemical potential is explained by a simplified tight-binding model. We find that the electron gas in our system is composed by a pair of one-dimensional electron gases orthogonal to each other. This reflects the fact the physical dimensionality of the electronic system (1D) can be even smaller than that of the spacial confinement of the carriers (2D). [less ▲]

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See detailFirst-principles study of the ferroelectric Aurivillius phase Bi2WO6
Djani-Ait, Hania ULg; Bousquet, Eric ULg; Kellou, Abdelhafid et al

in Physical Review. B, Condensed Matter and Materials Physics (2012), 86

In order to better understand the reconstructive ferroelectric-paraelectric transition of Bi2WO6, which is unusual within the Aurivillius family of compounds, we performed first-principles calculations of ... [more ▼]

In order to better understand the reconstructive ferroelectric-paraelectric transition of Bi2WO6, which is unusual within the Aurivillius family of compounds, we performed first-principles calculations of the dielectric and dynamical properties of two possible high-temperature paraelectric structures—the monoclinic phase of A2/m symmetry observed experimentally and the tetragonal phase of I4/mmm symmetry—common to most Aurivillius-phase components. Both paraelectric structures exhibit various unstable modes, which, after their condensation, bring the system toward more stable structures of lower symmetry. The calculations confirm that, starting from the paraelectric A2/m phase at high temperatures, the system must undergo a reconstructive transition to reach the P21ab ferroelectric ground state. [less ▲]

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See detailTunable conductivity threshold at polar oxide interfaces
Reinle-Schmitt, M.L.; Cancellieri, C.; Li, D. et al

in Nature Communications (2012), 3

The physical mechanisms responsible for the formation of a two-dimensional electron gas at the interface between insulating SrTiO3 and LaAlO3 have remained a contentious subject since its discovery in ... [more ▼]

The physical mechanisms responsible for the formation of a two-dimensional electron gas at the interface between insulating SrTiO3 and LaAlO3 have remained a contentious subject since its discovery in 2004. Opinion is divided between an intrinsic mechanism involving the build-up of an internal electric potential due to the polar discontinuity at the interface between SrTiO3 and LaAlO3, and extrinsic mechanisms attributed to structural imperfections. Here we show that interface conductivity is also exhibited when the LaAlO3 layer is diluted with SrTiO3, and that the threshold thickness required to show conductivity scales inversely with the fraction of LaAlO3 in this solid solution, and thereby also with the layer’s formal polarization. These results can be best described in terms of the intrinsic polar-catastrophe model, hence providing the most compelling evidence, to date, in favour of this mechanism. [less ▲]

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See detailFirst-principles study of a pressure-induced spin transition in multiferroic Bi2FeCrO6
Goffinet, Marco ULg; Iniguez, Jorge; Ghosez, Philippe ULg

in Physical Review. B, Condensed Matter and Materials Physics (2012), 86

We report on a first-principles study of the structural, electronic, andmagnetic properties of multiferroic double perovskite Bi2FeCrO6, using density functional theory within the local spin-density ... [more ▼]

We report on a first-principles study of the structural, electronic, andmagnetic properties of multiferroic double perovskite Bi2FeCrO6, using density functional theory within the local spin-density approximation (LSDA), the LSDA+Uapproximation as well as a hybrid functional scheme.We showthat Bi2FeCrO6 presents two competing ferrimagnetic phases, sharing the same total magnetic moment of 2μB per unit cell but with a different electronic configuration for the Fe3+ species. The phase with high-spin iron is the ground state at ambient conditions, but we predict that low-spin iron gets stabilized under compression.We also investigate the corresponding ferromagnetic phases, and show that the magnetic couplings sharply decrease when moving form high- to low-spin Fe3+. [less ▲]

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See detailFirst-principles study of structural and vibrational properties of SrZrO3
Amisi, Safari ULg; Bousquet, Eric ULg; Katcho, Karume et al

in Physical Review. B, Condensed Matter and Materials Physics (2012), 85

Using first-principles calculations, we investigate the electronic, structural, and vibrational properties of SrZrO3. We start from the high-symmetry cubic perovskite phase, for which the phonon ... [more ▼]

Using first-principles calculations, we investigate the electronic, structural, and vibrational properties of SrZrO3. We start from the high-symmetry cubic perovskite phase, for which the phonon dispersion curves are reported.We point out the coexistence of structural antiferrodistortive instabilities at the R and M zone-boundary points and a ferroelectric instability at the zone center.We showthat the strong antiferrodistortive motions suppress ferroelectricity and are responsible for the orthorhombic ground state as in CaTiO3. The structural properties <br />of possible intermediate phases and of the orthorhombic Pnma ground state are reported. For the latter, an assignment of IR and Raman zone-center phonon modes is proposed. The main features of the ferroelectric instability are also discussed, and we show that a ferroelectric ground state can even be induced in SrZrO3 by strain engineering. [less ▲]

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See detailFerroelectricity in ultrathin film capacitors
Lichtensteiger, C.; Zubko, P.; Stengel, M. et al

in Oxide Ultrathin Films: Science and Technology (2012)

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See detailIncipient ferroelectricity in 2.3% tensile-strained CaMnO3 films
Günter, T.; Bousquet, Eric ULg; David, A. et al

in Physical Review. B, Condensed Matter and Materials Physics (2012), 85

Epitaxial CaMnO3 films grown with 2.3% tensile strain on (001)-oriented LaAlO3 substrates are found to be incipiently ferroelectric below 25 K. Optical second harmonic generation (SHG) was used for the ... [more ▼]

Epitaxial CaMnO3 films grown with 2.3% tensile strain on (001)-oriented LaAlO3 substrates are found to be incipiently ferroelectric below 25 K. Optical second harmonic generation (SHG) was used for the detection of the incipient polarization. The SHG analysis reveals that CaMnO3 crystallites with in-plane orientation of the orthorhombic b axis contribute to an electric polarization oriented along the orthorhombic a (respectively c) axis in agreement with the predictions from density functional calculations. [less ▲]

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See detailElectrical properties of improper ferroelectrics from first principles
Stengel, Massimiliano; Fennie, Craig J.; Ghosez, Philippe ULg

in Physical Review. B, Condensed Matter and Materials Physics (2012), 86

We study the interplay of structural and polar distortions in hexagonalYMnO3 and short-period PbTiO3/SrTiO3 (PTO/STO) superlattices by means of first-principles calculations at constrained electric ... [more ▼]

We study the interplay of structural and polar distortions in hexagonalYMnO3 and short-period PbTiO3/SrTiO3 (PTO/STO) superlattices by means of first-principles calculations at constrained electric displacement field D. We find that in YMnO3 the tilts of the oxygen polyhedra produce a robustly polar ground state, which persists at any choice of the electrical boundary conditions. Conversely, in PTO/STO the antiferrodistortive instabilities alone do not break inversion symmetry, and open-circuit boundary conditions restore a nonpolar state.We suggest that this qualitative difference naturally provides a route to rationalizing the concept of “improper ferroelectricity” from the point of view of first-principles theory. We discuss the implications of our arguments for the design of novel multiferroic materials with enhanced functionalities and for the symmetry analysis of the phase transitions. [less ▲]

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See detailElectroresistance Effect in Ferroelectric Tunnel Junctions with Symmetric Electrodes
Bilc, Daniel ULg; Novaes, F. D.; Iniguez, J. et al

in ACS Nano (2012), 6(2), 1473-1478

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 ... [more ▼]

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 zero bias) remains partial, which may hinder the development of more efficient systems. For example, nowadays it is commonly believed that the tunnel electroresistance (TER) effect exploited in such devices mandatorily requires, to be sizable, the use of two different electrodes, with related potential drawbacks concerning retention time, switching, and polarization imprint. In contrast, here we demonstrate at the first-principles level that large TER values of about 200% can be achieved under finite bias in a prototypical FTJ with symmetric electrodes. Our atomistic approach allows us to quantify the contribution of different microscopic mechanisms to the electroresistance, revealing the dominant role of the inverse piezoelectric response of the ferroelectric. On the basis of our analysis, we provide a critical discussion of the semiempirical models traditionally used to describe FTJs. [less ▲]

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See detailHighly Confined Spin-Polarized Two-Dimensional Electron Gas in SrTiO3/SrRuO3 Superlattices
Verissimo-Alves, M.; Garcia-Fernandez, P.; Bilc, Daniel ULg et al

in Physical Review Letters (2012), 108

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 ... [more ▼]

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, with a magnetic moment of µ = 2.0µB/SrRuO3 unit. The shape of the electronic density of states, half-metallicity, and magnetism are explained in terms of a simplified tight-binding model, considering only the t2g orbitals plus (i) the bidimensionality of the system and (ii) strong electron correlations. [less ▲]

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See detailHydrogen-Saturated Silicon Nanowires Heavily Doped with Interstitial and Substitutional Transition Metals
Durgun, E.; Bilc, Daniel ULg; Ciraci, S. et al

in Journal of Physical Chemistry C: Nanomaterials, Interfaces, and Hard Matter (2012), 116

We report a first-principles systematic study of atomic, electronic, and magnetic properties of hydrogen-saturated silicon nanowires (H-SiNW) that are heavily doped by transition metal (TM) atoms placed ... [more ▼]

We report a first-principles systematic study of atomic, electronic, and magnetic properties of hydrogen-saturated silicon nanowires (H-SiNW) that are heavily doped by transition metal (TM) atoms placed at various interstitial and substitutional sites. Our results obtained within the conventional GGA+U approach have been confirmed using a hybrid functional. To reveal the surface effects, we examined three different possible facets of HSiNW along the [001] direction with a diameter of ∼2 nm. The energetics of doping and resulting electronic and magnetic properties are examined for all alternative configurations. We found that except Ti, the resulting systems have a magnetic ground state with a varying magnetic moment. Whereas H-SiNWs are initially nonmagnetic semiconductor, they generally become ferromagnetic metal upon TM doping. They can even exhibit half-metallic behavior for specific cases. Our results suggest that H-SiNWs functionalized by TM impurities form a new type of dilute magnetic semiconductor potentially attractive for new electronic and spintronic devices on the nanoscale. [less ▲]

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See detailSpontaneous 2-Dimensional Carrier Confinement at the n-Type SrTiO3=LaAlO3 Interface
Delugas, P.; Filippetti, A.; Fiorentini, V. et al

in Physical Review Letters (2011), 106

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 ns via advanced first-principles calculations ... [more ▼]

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 ns via advanced first-principles calculations. Electrons localize spontaneously in Ti 3dxy levels within a thin (& 2 nm) interface-adjacent SrTiO3 region for ns lower than a threshold value nc 1014 cm 2. For ns >nc a portion of charge flows into Ti 3dxz-dyz levels extending farther from the interface. This intrinsic confinement can be attributed to the interface-induced symmetry breaking and localized nature of Ti 3d t2g states. The sheet carrier density directly controls the binding energy and the spatial extension of the conductive region. A direct, quantitative relation of these quantities with ns is provided. [less ▲]

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