Half-metallic ferromagnetism in PrMnO3 perovskite from first principles calculations

Bouadjemi, B.; Bentata, S.; Abbad, A.; Benstaali, W.; Bouhafs, B.

doi:10.1016/j.ssc.2013.06.008

Cited by 76 publications

(35 citation statements)

References 32 publications

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“…Effect of compressive and tensile strains on a magnetic phase transition in electron-doped CaMnO 3 was theoretically studied by Tsukahara et al [35]. Further the first principles calculations of structural, electronic and magnetic properties of the PrMnO 3 as well as the calculation of zone centre phonon modes in the cubic phase were reported by Bouadjemi [36].…”

Section: Introductionmentioning

confidence: 99%

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Spin-phonon coupling and high-pressure phase transitions ofRMnO3(R=Caand Pr): An inelastic neutron scattering and first-principles study

et al. 2016

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We report inelastic neutron scattering measurements over 7-1251 K in CaMnO 3 covering various phase transitions, and over 6-150 K in PrMnO 3 covering the magnetic transition. The excitations around 20 meV in CaMnO 3 and at 17 meV in PrMnO 3 at low temperatures are found to be associated with magnetic origin. We observe coherent magnetic neutron scattering in localized regions in reciprocalspace and show it to arise from long-range correlated magnetic spin-waves below the magnetic transition temperature (T N ) and short-range stochastic spin-spin fluctuations above T N. In spite of similarity of the structure of the two compounds, the neutron inelastic spectrum of PrMnO 3 exhibits broad features at 150 K unlike well-defined peaks in the spectrum of CaMnO 3 . This might result from the difference in nature of interactions in the two compounds (magnetic and Jahn-Teller distortion). Abinitio phonon calculations have been used to interpret the observed phonon spectra. The ab-initio calculations at high pressures show that the variations of Mn-O distances are isotropic for CaMnO 3 and highly anisotropic for PrMnO 3 . The calculation in PrMnO 3 shows the suppression of Jahn-Teller distortion and simultaneous insulator to metal transition. It appears that this transition may not be associated with the occurrence of the tetragonal phase above 20 GPa as reported in the literature, since the tetragonal phase is found to be dynamically unstable although it is found to be energetically favored over the orthorhombic phase above 20 GPa. CaMnO 3 does not show any phase transition up to 60 GPa.

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Section: Introductionmentioning

confidence: 99%

“…The structural, physical and magnetic properties of RMnO 3 (R= Ca and Pr) were investigated by variety of experimental techniques [29][30][31][32][33][34][35][36]. The physical properties of these materials are governed by a delicate interplay of charge, spin, orbital, and lattice degrees of freedom.…”

Section: Introductionmentioning

confidence: 99%

Spin-phonon coupling and high-pressure phase transitions ofRMnO3(R=Caand Pr): An inelastic neutron scattering and first-principles study

et al. 2016

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“…In our calculations, we have taken the exchange term J and the correlation term U to be 0.87 eV and 4 eV, respectively. We opted to use the Hubbard-U value for our particular system from reference [26], and their optimized U value has been widely used in PrMnO 3 [11,27]. So, we believe our choice of U is reasonable.…”

Section: Methodsmentioning

confidence: 99%

“…The structural, electronic and magnetic properties of the cubic PMO were calculated using the density functional theory (DFT) with both GGA and GGAþU approaches [11]. The results showed a half-metallic ferromagnetic ground state for PMO in GGAþU treatment.…”

Section: Introductionmentioning

confidence: 99%

Electronic structure and surface properties of PrMnO 3 (001): A density functional theory study

Zhou

Lü

Wei

et al. 2015

Solid State Communications

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“…Many materials display a HMF behavior; we can cite for example the perovskites [7][8][9][10], the dilute magnetic semiconductors [11], the chalcopyrites [12] and the Heusler alloys [13][14]. Recently, study of Heusler alloys has brought intense research because of their low coercivities and of their structural similarity with conventional semiconductors which have zinc-blend structure [15][16][17].…”

Section: Introductionmentioning

confidence: 99%

Effect of Coulomb interactions and Hartree-Fock exchange on structural, elastic, optoelectronic and magnetic properties of Co2MnSi Heusler: A comparative study

Lantri

Bentata

Bouadjemi

et al. 2016

Journal of Magnetism and Magnetic Materials

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Half-metallic ferromagnetism in PrMnO3 perovskite from first principles calculations

Cited by 76 publications

References 32 publications

Spin-phonon coupling and high-pressure phase transitions ofRMnO3(R=Caand Pr): An inelastic neutron scattering and first-principles study

Spin-phonon coupling and high-pressure phase transitions ofRMnO3(R=Caand Pr): An inelastic neutron scattering and first-principles study

Electronic structure and surface properties of PrMnO 3 (001): A density functional theory study

Effect of Coulomb interactions and Hartree-Fock exchange on structural, elastic, optoelectronic and magnetic properties of Co2MnSi Heusler: A comparative study

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