Erratum: Strain Induced Half-Metal to Semiconductor Transition in GdN [Phys. Rev. Lett.<b>94</b>, 237201 (2005)]

Duan, Chun‐Gang; Sabiryanov, R. F.; Li, Jianjun; Mei, W.; Dowben, Peter A.; Hardy, J. R.

doi:10.1103/physrevlett.96.139901

Cited by 60 publications

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“…In a recent letter, 19 we have predicted that the electronic and magnetic properties of GdN are extremely sensitive to the strain effect, resulting in a transformation of this compound from half-metallic to semimetallic and then ultimately to semiconducting with the lattice expansion. In this letter, using first-principles total energy calculations, we present a systematic theoretical study of the magnetic exchange interactions on the whole Gd monopnictide family, GdX ͑X =N,P,As,Sb,Bi͒.…”

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confidence: 99%

“…21 We use a local spin density approximation ͑LSDA͒ with additional Hubbard correlation terms U and J associated with the 4f narrow bands ͑the so called LSDA+ U approach͒. 22 Following the previous work, 19 we assume that U = 6.7 eV and J = 0.7 eV. Since the energy difference between different magnetic ordering states is small ͑of the order of a few meV͒, we use 4000 k points in the Brillouin zone to obtain the total energy accuracy of 0.1 meV.…”

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Magnetic ordering in Gd monopnictides: Indirect exchange versus superexchange interaction

Duan

Sabiryanov

Mei

et al. 2006

Applied Physics Letters

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The exchange interaction parameters of Gd monopnictides are deduced from fitting the total energies of different magnetic configurations to those computed within the Heisenberg model. The magnetic structures predicted by first-principles calculations as well as the Curie (Néel) temperatures obtained from Monte Carlo simulations are both in good agreement with experiments. A detailed analysis of the exchange parameters suggests that the Ruderman-Kittel-Kasuya-Yosida-type indirect exchange interactions and antiferromagnetic superexchange interactions coexist in these compounds. The magnetic order changes from ferromagnetic in GdN to antiferromagnetic in other Gd pnictides as a result of the increased ionic radius of a pnictide in the latter.

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Magnetic ordering in Gd monopnictides: Indirect exchange versus superexchange interaction

Duan

Sabiryanov

Mei

et al. 2006

Applied Physics Letters

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“…1 Theoretical treatments predict that the series includes both half metals and ferromagnetic semiconductors. [2][3][4][5][6][7] However, treating the atomic-like 4f electrons within band theory is challenging, and the predicted electronic structures can be contradictory. Experimental investigations of the RE-Ns are also challenging, owing to the difficulty in preparing samples that are stoichiometric, and passivating them against oxidation in atmosphere.…”

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confidence: 99%

Electronic structure of EuN: Growth, spectroscopy, and theory

et al. 2011

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We present a detailed study of the electronic structure of europium nitride (EuN), comparing spectroscopic data to the results of advanced electronic structure calculations. We demonstrate the epitaxial growth of EuN films, and show that in contrast to other rare-earth nitrides successful growth of EuN requires an activated nitrogen source. Synchrotron-based x-ray spectroscopy shows the samples contain predominantly Eu 3+ , but with a small and varying quantity of Eu 2+ that we associate with defects, most likely nitrogen vacancies. X-ray absorption and x-ray emission spectroscopies (XAS and XES) at the nitrogen K-edge are compared to several different theoretical models, namely LSDA+U (local spin density functional theory with Hubbard U corrections), dynamic mean field theory in the Hubbard-I approximation, and QSGW (quasiparticle self-consistent GW ) calculations. The DMFT and QSGW models capture better the density of conduction band states than LSDA+U . Only the Hubbard-I model contains a correct description of the Eu 4f atomic multiplets and locates their energies relative to the band states, and we see some evidence in XAS for hybridization between the conduction band and the the lowest lying 8 S multiplet. The Hubbard-I model is also in good agreement with purely atomic mutliplet calculations for the Eu M-edge XAS. LSDA+U and DMFT find a metallic ground state, while QSGW predicts a direct band gap at X for EuN of about 0.9 eV that matches closely an absorption edge seen in optical transmittance at 0.9 eV and a smaller indirect gap. Overall, the combination of theoretical methods and spectroscopies provides insights into the complex nature of the electronic structure of this material. The results imply that EuN is a narrow band-gap semiconductor that lies close to the metal-insulator boundary, where the close proximity to the Fermi level of an empty Eu 4f multiplet raises the possibility of tuning both the magnetic and electronic states in this system.

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“…By experimenting, the degree-3 polynomial (with a, b, c and b being the coefficients) i.e. (11) was found to work well for all r init conditions as the rsquared's are all larger than 0.9999. Results and qualities of the fit were shown in Fig.…”

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confidence: 99%

“…Theoretical works also validate the magnetostriction arguments. A study on GdN reported that, by using first principles based calculation, the strain can induce the half-metal to semiconductor transition [11]. In brief, there was a transformation in the conduction properties associated with the volume increase (half-metal to semiconductor).…”

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confidence: 99%

Monte Carlo Investigation of Spatially Adaptable Magnetic Behavior in Stretchable Uniaxial Ferromagnetic Monolayer Film

Laosiritaworn¹,

Laosiritaworn²

2015

Journal of Magnetics

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In this work, Monte Carlo simulation was employed to model the stretchable Ising monolayer film to investigate the effect of the spatial distance variation among magnetic atoms on magnetic behavior of the film. The exchange interaction was considered as functions of initial interatomic distance and the stretched distance (or the strain). Following Bethe-Slater picture, the magnetic exchange interaction took the Lennard-Jones potential-like function. Monte Carlo simulations via the Wolff and Metropolis algorithms were used to update the spin systems, where equilibrium and dynamic magnetic profiles were collected. From the results, the strain was found to have strong influences on magnetic behavior, especially the critical behavior. Specifically, the phase transition point was found to either increase or decrease depending on how the exchange interaction shifts (i.e. towards or away from the maximum value). In addition, empirical functions which predict how the critical temperatures scale with initial interatomic distance and the strain were proposed, which provides qualitatively view how to fine tune the magnetic critical point in monolayer film using the substrate modification induced strain.

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Erratum: Strain Induced Half-Metal to Semiconductor Transition in GdN [Phys. Rev. Lett.94, 237201 (2005)]

Cited by 60 publications

References 0 publications

Magnetic ordering in Gd monopnictides: Indirect exchange versus superexchange interaction

Magnetic ordering in Gd monopnictides: Indirect exchange versus superexchange interaction

Electronic structure of EuN: Growth, spectroscopy, and theory

Monte Carlo Investigation of Spatially Adaptable Magnetic Behavior in Stretchable Uniaxial Ferromagnetic Monolayer Film

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