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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 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 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 detailFirst-principles study of competing ferroelectric and antiferroelectric instabilities in BaTiO3/BaO superlattices
Bousquet, Eric ULg; Junquera, Javier; Ghosez, Philippe ULg

in Physical Review. B, Condensed Matter and Materials Physics (2010), 82

We report a first-principles study of (BaTiO3) m/ (BaO) n superlattices for a wide range of periodicities m/n. We show that such a system develops a polar zone-center instability for sufficiently large m ... [more ▼]

We report a first-principles study of (BaTiO3) m/ (BaO) n superlattices for a wide range of periodicities m/n. We show that such a system develops a polar zone-center instability for sufficiently large m/n ratio, which can be understood, at least qualitatively, from a simple electrostatic model and should lead to a ferroelectric ground state. However, the analysis of the phonon-dispersion curves also points out the appearance of stronger antiferroelectric instabilities at the zone boundaries around m=4, before the critical ratio for ferroelectricity is reached and which still dominate beyond it. The dominant character of the antiferroelectric instability is explained from the depolarizing field which hardens the ferroelectric mode. This analysis allows us to predict that, (BaTiO3) m/ (BaO) n superlattices should present an antiferroelectric ground state for m larger than 4, which should smoothly evolve to a multidomain structure for increasing m values and only become ferroelectric for large m. [less ▲]

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See detailFirst-Principles Study of Ferroelectric Oxide Epitaxial Thin Films and Superlattices: Role of the Mechanical and Electrical Boundary Conditions
Junquera, Javier; Ghosez, Philippe ULg

in Journal Of Computational And Theoretical Nanoscience (2008), 5(11), 2071-2088

In this review, we propose a summary of the most recent advances in the first-principles study of ferroelectric oxide epitaxial thin films and multilayers. We discuss in detail the key roles of mechanical ... [more ▼]

In this review, we propose a summary of the most recent advances in the first-principles study of ferroelectric oxide epitaxial thin films and multilayers. We discuss in detail the key roles of mechanical and electrical boundary conditions, providing to the reader the basic background for a simple and intuitive understanding of the evolution of the ferroelectric properties in many nanostructures. Going further we also highlight promising new avenues and future challenges within this exciting field or researches. [less ▲]

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See detailFirst-principles study of ferroelectricity in oxide superlattices
Zhao, Jinzhu ULg

Doctoral thesis (2013)

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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 Study of High-Pressure Phase Transitions and Thermal Properties of Al2O3
Xu, Bin ULg; Dong, Jianjun

Poster (2007, June)

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See detailFirst-Principles Study of High-Pressure Phase Transitions in Si3N4
Xu, Bin ULg; Dong, Jianjun

Poster (2005, June)

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See detailFirst-Principles Study of High-Pressure Phase Transitions in Si3N4
Xu, Bin ULg; Dong, Jianjun

Conference (2006, March)

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See detailFirst-Principles Study of Lattice Vibration in Ga2O3 nanowires
Xu, Bin ULg; Dong, Jianjun

Poster (2005, October)

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See detailFirst-principles study of multiferroic materials : BiFeO3 and Bi2FeCrO6
Goffinet, Marco ULg

Doctoral thesis (2011)

The present work is devoted to an ab-initio characterization, using planewave and localized basis sets, of multiferroic and magnetoelectric materials. After a general description of the underlying ... [more ▼]

The present work is devoted to an ab-initio characterization, using planewave and localized basis sets, of multiferroic and magnetoelectric materials. After a general description of the underlying concepts and computational techniques, we focus on BiFeO3, which is probably the most intensively studied multiferroic. We start our investigation by comparing the ability of different exchange-correlation functionals (LSDA(+U), GGA and hybrid) to accurately describe the most fundamental properties of BiFeO3 (crystallographic structure, electronic band structure, magnetism, phonons at Gamma, Born effective charges). Next we present infrared reflectivity and Raman spectra obtained from first-principles and compare them to experimental data. We then extend the study of the dynamical properties of BiFeO3 to the whole Brillouin zone by analyzing the phonon band structure, density of states and interatomic force constants. We also use combined Einstein and Debye models to fit the specific heat as obtained from first-principles and compare it to experimental data. The final part of this thesis is devoted to the investigation of pressure driven spin phase transitions in Bi2FeCrO6 . [less ▲]

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See detailFirst-Principles Study of Oxidation Mechanism for SiC-based Materials
Xu, Bin ULg; Kroll, Peter

Poster (2010, August)

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See detailFirst-Principles Study of Phase Transitions in Silicon Nitride at High Pressure
Xu, Bin ULg; Dong, Jianjun; Shebanova, Olga et al

Poster (2009, June)

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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 detailFirst-principles study of the dielectric and dynamical properties of lithium niobate
Veithen, M.; Ghosez, Philippe ULg

in Physical Review. B, Condensed Matter and Materials Physics (2002), 65

Using a first-principles approach based on density-functional theory, the electronic, dielectric, and dynamical properties of the two phases of lithium niobate are studied. In particular, the spontaneous ... [more ▼]

Using a first-principles approach based on density-functional theory, the electronic, dielectric, and dynamical properties of the two phases of lithium niobate are studied. In particular, the spontaneous polarization, the optical dielectric tensors, the Born effective charges, and the zone-center phonons are computed. The Born effective charges are found to be significantly larger than the nominal ionic charges of the ions, a feature similar to what is observed in related ABO(3) compounds and attributed to the hybridization between the O 2p and Nb 4d states. The analysis of the zone-center phonons in the paraelectric phase reveals an unstable A(2u) mode to be responsible for the phase transition. The origin of the structural instability is attributed to destabilizing long-range dipolar interactions, which are not fully compensated by stabilizing short-range forces. Finally, the identification of the E modes in the ferroelectric phase, which is still the cause for debates in spite of the numerous experimental and theoretical studies, is discussed and an assignation based on the analysis of the mode-oscillator strengths and the angular dispersion relation of extraordinary phonons is proposed. [less ▲]

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See detailFirst-principles study of the dielectric and dynamical properties of orthorhombic CaMnO3
Bhattacharjee, Satadeep; Bousquet, Eric ULg; Ghosez, Philippe ULg

in Journal of Physics : Condensed Matter (2008), 20

The structural, dielectric and dynamical properties of the low temperature antiferromagnetic orthorhombic phase of CaMnO3 have been computed from first principles, using a density functional theory ... [more ▼]

The structural, dielectric and dynamical properties of the low temperature antiferromagnetic orthorhombic phase of CaMnO3 have been computed from first principles, using a density functional theory approach within the local spin density approximation. The theoretical structural parameters are in good agreement with experiment. The full set of zone-center phonons is reported, allowing new assignment of experimental Raman data and providing reference values for the interpretation of future infrared phonon measurements. It is shown that the static dielectric constant is very large and comparable in amplitude to that of isostructural CaTiO3. In contrast to the pseudocubic structure, it is also highly anisotropic. These features are discussed in relationship to the anomalous Born effective charges and the presence of low frequency polar modes. [less ▲]

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See detailFirst-principles study of the dynamical and nonlinear optical properties of urea single crystals
Hermet, Patrick ULg; Ghosez, Philippe ULg

in Physical Chemistry Chemical Physics [=PCCP] (2010), 12

Raman and infrared spectra of urea single crystals have been calculated using the density functional theory. This allowed us to assign the remaining experimental low-frequency phonon modes. Then, we have ... [more ▼]

Raman and infrared spectra of urea single crystals have been calculated using the density functional theory. This allowed us to assign the remaining experimental low-frequency phonon modes. Then, we have determined the sign of the second-harmonic nonlinear optical susceptibility coefficient in urea to be negative, clarifying a long debate in the literature. Finally, we computed for the first time the electro-optic coefficients of urea. We found that the electronic and ionic contributions have a similar order of magnitude and an opposite sign, yielding a smaller value than that expected, and necessitating further experimental clarifications. [less ▲]

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