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See detailFirst-principles study of vibrational and noncollinear magnetic properties of the perovskite to postperovskite pressure transition of $NaMnF_3$
Garcia-Castro, A. C.; Romero, A. H.; Bousquet, Eric ULg

in Physical Review. B, Condensed Matter and Materials Physics (2014), 90

We performed a first-principles study of the structural, vibrational, electronic, and magnetic properties of NaMnF3 under applied isotropic pressure. We found that NaMnF3 undergoes a reconstructive phase ... [more ▼]

We performed a first-principles study of the structural, vibrational, electronic, and magnetic properties of NaMnF3 under applied isotropic pressure. We found that NaMnF3 undergoes a reconstructive phase transition at 8 GPa from the Pnma distorted perovskite structure toward the Cmcm postperovskite structure. This is confirmed by a sudden change of the Mn-F-Mn bondings where the crystal goes from corner-shared octahedra in the Pnma phase to edge-shared octahedra in the Cmcm phase. The magnetic ordering also changes from a G-type antiferromagnetic ordering in the Pnma phase to a C-type antiferromagnetic ordering in the Cmcm phase. Interestingly, we found that the high-spin d-orbital filling is kept at the phase transition which has never been observed in the known magnetic postperovskite structures. We also found a highly noncollinear magnetic ordering in the Cmcm postperovskite phase that drives a large ferromagnetic canting of the spins. We discuss the validity of these results with respect to the U and J parameters of the GGA+U exchange-correlation functional used in our study and conclude that large-spin canting is a promising property of the postperovskite fluoride compounds. [less ▲]

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See detailStrong coupling of Jahn-Teller distortion to oxygen-octahedron rotation and functional properties in epitaxially strained orthorhombic LaMnO3
Lee, Jun Hee; Delaney, Kris; Bousquet, Eric ULg et al

in Physical Review. B, Condensed Matter and Materials Physics (2013), 88

First-principles calculations reveal a large cooperative coupling of Jahn-Teller (JT) distortion to oxygenoctahedron rotations in perovskite LaMnO3. The combination of the two distortions is responsible ... [more ▼]

First-principles calculations reveal a large cooperative coupling of Jahn-Teller (JT) distortion to oxygenoctahedron rotations in perovskite LaMnO3. The combination of the two distortions is responsible for stabilizing the strongly orthorhombic A-AFM insulating (I ) eP bnm ground state relative to a metallic ferromagnetic (FM-M) phase. However, epitaxial strain due to coherent matching to a crystalline substrate can change the relative stability of the two states. In particular, coherent matching to a square-lattice substrate favors the less orthorhombic FM-M phase, with the A-AFM phase stabilized at higher values of tensile epitaxial strain due to its larger volume per formula unit, resulting in a coupled magnetic and metal-insulator transition at a critical strain close to 1%. At the phase boundary, a very large magnetoresistance is expected. Tensile epitaxial strain enhances the JT distortion and opens the band gap in the A-AFM-I c-eP bnm phase, offering the opportunity for band-gap engineering. Compressive epitaxial strain induces a transition within the FM-M phase from the c-eP bnm orientation to the ab-eP bnm orientation with a change in the direction of the magnetic easy axis relative to the substrate, yielding strain-controlled magnetization at the phase boundary. Similar behavior is expected in other JT active Pbnm perovskites. [less ▲]

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See detailMonopole-based formalism for the diagonal magnetoelectric response
Spaldin, Nicola A.; Fechner, Michael; Bousquet, Eric ULg et al

in Physical Review. B, Condensed Matter and Materials Physics (2013), 88

We develop the formalism of the macroscopic monopolization—that is, the magnetoelectric monopole moment per unit volume—in periodic solids, and discuss its relationship to the magnetoelectric effect. For ... [more ▼]

We develop the formalism of the macroscopic monopolization—that is, the magnetoelectric monopole moment per unit volume—in periodic solids, and discuss its relationship to the magnetoelectric effect. For the series of lithium transition metal phosphate compounds, we use first-principles density functional theory to calculate the contributions to the macroscopic monopolization from the global distribution of magnetic moments within the unit cell, as well as from the distribution of magnetization around the atomic sites. We find one example within the series (LiMnPO4) that shows a macroscopic monopolization corresponding to a ferromonopolar ordering consistent with its diagonal magnetoelectric response. The other members of the series (LiMPO4, with M=Co, Fe, and Ni) have zero net monopolization but have antiferromonopolar orderings that should lead to q-dependent diagonal magnetoelectric effects. [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 detailLaAu2 and CeAu2 surface intermetallic compounds grown by high-temperature deposition on Au(111)
Ormaza, M.; Fernandez, L.; Lafuente, S. et al

in Physical Review. B, Condensed Matter and Materials Physics (2013), 88

We report on the crystal structure and electronic bands of LaAu2 and CeAu2 surface intermetallic compounds grown by high-temperature deposition on Au(111). By scanning-tunneling microscopy we study the ... [more ▼]

We report on the crystal structure and electronic bands of LaAu2 and CeAu2 surface intermetallic compounds grown by high-temperature deposition on Au(111). By scanning-tunneling microscopy we study the formation of different alloy phases as a function of growth temperature and lanthanide coverage. We determine the specific growth conditions to achieve monolayers and bilayers of LaAu2 and CeAu2 with high crystalline quality. Due to lattice mismatch with the underlying Au substrate, both LaAu2 and CeAu2 exhibit long-range moire ́ patterns, which can serve as templates for further nanostructure growth. By angle-resolved photoemission we map the two-dimensional band structure of these surface alloys, discussing the nature of the different spectral features in the light of first-principles calculations. [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 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 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 detailThermopower in oxide heterostructures: The importance of being multiple-band conductors
Filippetti, A.; Delugas, P.; Verstraete, Matthieu ULg et al

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

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See detailNoncollinear magnetism and single-ion anisotropy in multiferroic perovskites
Weingart, C.; Spaldin, N.; Bousquet, Eric ULg

in Physical Review. B, Condensed Matter and Materials Physics (2012), 86(9),

The link between the crystal distortions of the perovskite structure and the magnetic exchange interaction, the single-ion anisotropy (SIA), and the Dzyaloshinsky-Moriya (DM) interaction are investigated ... [more ▼]

The link between the crystal distortions of the perovskite structure and the magnetic exchange interaction, the single-ion anisotropy (SIA), and the Dzyaloshinsky-Moriya (DM) interaction are investigated by means of density functional calculations. Using BiFeO 3 and LaFeO 3 as model systems, we quantify the relationship between the oxygen octahedra rotations, the ferroelectricity, and the weak ferromagnetism (wFM). We recover the fact that the wFM is due to the DM interaction induced by the oxygen octahedra rotations. We find a simple relationship between the wFM, the oxygen rotation amplitude, and the ratio between the DM vector and the exchange parameter such that the wFM increases with the oxygen octahedra rotation when the SIA does not compete with the DM forces induced on the spins. Unexpectedly, we also find that in spite of the d5 electronic configuration of Fe3 +, the SIA is very large in some structures and is surprisingly strongly sensitive to the chemistry of the A-site cation of the ABO 3 perovskite. In the ground R3c state phase we show that the SIA shape induced by the ferroelectricity and the oxygen octahedra rotations are in competition such that it is possible to turn the wFM "on" and "off" through the relative size of the two types of distortion. © 2012 American Physical Society. [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 detailElectronic and thermoelectric properties of Fe2VAl: The role of defects and disorder
Bilc, Daniel ULg; Ghosez, Philippe ULg

in Physical Review. B, Condensed Matter and Materials Physics (2011), 83

Using first-principles calculations, we show that Fe2VAl is an indirect band-gap semiconductor. Our calculations reveal that its semimetallic character (which is sometimes assigned) is not an ntrinsic ... [more ▼]

Using first-principles calculations, we show that Fe2VAl is an indirect band-gap semiconductor. Our calculations reveal that its semimetallic character (which is sometimes assigned) is not an ntrinsic property but originates from magnetic antisite defects and site disorder, which introduce localized in-gap and resonant states changing the electronic properties close to the band gap. These states negatively affect the thermopower S and the power factor equal to S2σ, decreasing the good thermoelectric performance of intrinsic Fe2VAl. [less ▲]

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See detailFlux avalanches triggered by microwave depinning of magnetic vortices in Pb superconducting films
Awad, A. A.; Aliev, F. G.; Ataklti, G. W. et al

in Physical Review. B, Condensed Matter and Materials Physics (2011), 84(22), 224511

We observe abrupt changes in broadband microwave permeability of thin Pb superconducting films as functions of the microwave frequency and intensity, as well as of external magnetic field. These changes ... [more ▼]

We observe abrupt changes in broadband microwave permeability of thin Pb superconducting films as functions of the microwave frequency and intensity, as well as of external magnetic field. These changes are attributed to vortex avalanches generated by microwave induced depinning of vortices close to the sample edges. We map the experimental results on the widely used theoretical model assuming reversible response of the vortex motion to ac drive. It is shown that our measurements provide an efficient method of extracting the main parameter of the model—depinning frequencies—for different pinning centers. The observed dependences of the extracted depinning frequencies on the microwave power, magnetic field, and temperature support the idea that the flux avalanches are generated by microwave induced thermomagnetic instabilities. [less ▲]

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See detailVisualizing the ac magnetic susceptibility of superconducting films via magneto-optical imaging
Motta, M.; Colauto, F.; Zadorosny, R. et al

in Physical Review. B, Condensed Matter and Materials Physics (2011), 84(21), 214529

We have established a link between the global ac response and the local flux distribution of superconducting films by combining magnetic ac susceptibility, dc magnetization, and magneto-optical ... [more ▼]

We have established a link between the global ac response and the local flux distribution of superconducting films by combining magnetic ac susceptibility, dc magnetization, and magneto-optical measurements. The investigated samples are three Nb films: a plain specimen, used as a reference sample, and other two films patterned with square arrays of antidots. At low temperatures and small ac amplitudes of the excitation field, the Meissner screening prevents penetration of flux into the sample. Above a certain ac drive threshold, flux avalanches are triggered during the first cycle of the ac excitation. The subsequent periodic removal, inversion, and rise of flux occurs essentially through the already-created dendrites, giving rise to an ac susceptibility signal weakly dependent on the applied field. The intradendrite flux oscillation is followed, at higher values of the excitation field, by a more drastic process consisting of creation of new dendrites and antidendrites. In this more invasive regime, the ac susceptibility shows a clear field dependence. At higher temperatures a smooth penetration occurs, and the flux profile is characteristic of a critical state. We have also shown that the regime dominated by vortex avalanches can be reliably identified by ac susceptibility measurements. [less ▲]

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See detailFirst-principles design of efficient solar cells using two-dimensional arrays of core-shell and layered SiGe nanowires
Pekoz, Rengin; Malcioglu, Osman Baris ULg; Raty, Jean-Yves ULg

in Physical Review. B, Condensed Matter and Materials Physics (2011), 83(3), 0353176-03531760353176

Research for third generation solar cell technology has been driven by the need to overcome the efficiency and cost problems encountered by current crystalline Si- and thin-film-based solar cells. Using ... [more ▼]

Research for third generation solar cell technology has been driven by the need to overcome the efficiency and cost problems encountered by current crystalline Si- and thin-film-based solar cells. Using first-principles methods, Ge/Si and Si/Ge core/shell and Si-Ge layered nanowires are shown to possess the required qualities for an efficient use in photovoltaic applications. We investigate the details of their band structure, effective mass, absorption property, and charge-carrier localization. The strong charge separation and improved absorption in the visible spectrum indicate a remarkable quantum efficiency that, combined with new designs, compares positively with bulk Si. [less ▲]

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See detailCurrent-induced vortex trapping in asymmetric toothed channels
Cuppens, J.; Ataklti, G. W.; Moshchalkov, V. V. et al

in Physical Review. B, Condensed Matter and Materials Physics (2011), 84(18),

We investigate experimentally and theoretically the vortex dynamics in a superconducting film with nanoengineered open vortex traps which provide tunable pinning, ranging from no pinning for a certain ... [more ▼]

We investigate experimentally and theoretically the vortex dynamics in a superconducting film with nanoengineered open vortex traps which provide tunable pinning, ranging from no pinning for a certain current direction to finite pinning when reversing the current flow. The design is based on the confinement of the vortex motion within two repulsive walls, one with periodic microprotrusions and the other one smooth. Clear commensurability effects are seen if the bias current drives the vortices inside the traps, whereas these effects are much less pronounced when the current pushes the vortices against the smooth surface. For small periods of the protrusions or large vortex sizes, the properties displayed by the vortices, pushed against these two surfaces of dissimilar roughness can be thought of as due to the change of effective sliding friction. [less ▲]

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See detailEquilibrium and metastable phase transitions in silicon nitride at high pressure: A first-principles and experimental study
Xu, Bin ULg; Dong, J.; McMillan, P. F. et al

in Physical Review. B, Condensed Matter and Materials Physics (2011), 84(1),

We have combined first-principles calculations and high-pressure experiments to study pressure-induced phase transitions in silicon nitride (Si 3N 4). Within the quasi-harmonic approximation, we predict ... [more ▼]

We have combined first-principles calculations and high-pressure experiments to study pressure-induced phase transitions in silicon nitride (Si 3N 4). Within the quasi-harmonic approximation, we predict that the α phase is always metastable relative to the β phase over a wide pressure-temperature range. Our lattice vibration calculations indicate that there are two significant and competing phonon-softening mechanisms in the β-Si 3N 4, while phonon softening in the α-Si 3N 4 is rather moderate. When the previously observed equilibrium high-pressure and high-temperature β → γ transition is bypassed at room temperature (RT) due to kinetic reasons, the β phase is predicted to undergo a first-order structural transformation to a denser P6̄ phase above 39 GPa. The estimated enthalpy barrier height is less than 70 meV/atom, which suggests that the transition is kinetically possible around RT. This predicted new high-pressure metastable phase should be classified as a "postphenacite" phase. Our high-pressure x-ray diffraction experiment confirms this predicted RT phase transition around 34 GPa. No similar RT phase transition is predicted for α-Si 3N 4. Furthermore, we discuss the differences in the pressure dependencies of phonon modes among the α, β, and γ phases and the consequences on their thermal properties. We attribute the phonon modes with negative Grüneisen ratios in the α and β phases as the cause of the predicted negative thermal expansion coefficients (TECs) at low temperatures in these two phases, and predict no negative TECs in the γ phase. © 2011 American Physical Society. [less ▲]

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See detailFirst-principles calculations of the structural and dynamical properties of ferroelectric YMnO3
Prikockyte, Alina ULg; Bilc, Daniel ULg; Hermet, Patrick ULg et al

in Physical Review. B, Condensed Matter and Materials Physics (2011), 84

We report the structural and dynamical properties of the ground state ferroelectricP63cm structure of hexagonal YMnO3. The lattice parameters, atomic positions, local magnetic moment of Mn atoms, band gap ... [more ▼]

We report the structural and dynamical properties of the ground state ferroelectricP63cm structure of hexagonal YMnO3. The lattice parameters, atomic positions, local magnetic moment of Mn atoms, band gap, and -point phonons are calculated within the local spin-density approximation plus Hubbard U term and the B1-WC hybrid functional. Our results are discussed in comparison to theoretical and experimental values available in the literature. Based on our first-principles calculations, we propose a reassignment of certain modes. We also discuss the relation between the phonon modes of the ferroelectric P63cm phase and those of the paraelectric P63/mmc phase that condense at the phase transition. [less ▲]

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