LDA+U calculated electronic and structural properties of NiO(001) and NiO(111) p(2×2) surfaces

Bengone, O.; Alouani, M.; Hugel, J.; Blöchl, Peter E.

doi:10.1016/s0927-0256(02)00186-6

Cited by 29 publications

(23 citation statements)

References 22 publications

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“…Thus, the enhancement of the O-2p character near the top of valence band with the Hubbard correction leads to the change of the insulating band gap character from Mott-Hubbard type (GGA calculations) to charge-transfer type (GGA+U calculations), which agrees well with the findings in previous works, both experimentally and theoretically [51,[54][55][56][61][62][63][64][65]. Although our calculation using the linear response approach [51,57] gives 4.45 eV for the value of U, we used the value of 5.4 eV in this work so that our work can be compared to previous theoretical works which use 5.4 eV for the U value [37,42,56,66,67]. We observe that our choice of 4.45 eV or 5.4 eV for the U parameter does not significantly influence the electronic structure including the magnetic moment and energy gap type.…”

Section: Discussionsupporting

confidence: 89%

“…Various types of reconstructions and surface passivation have been reported both experimentally and theoretically for the NiO(111) surface. In particular, so-called Octopolar, 2×2-α, and Rt3 appear to be stable reconstruction phases of the (111) surface [33][34][35][36][37][38][39][40][41][42][43]. Furthermore, hydrogenated and hydroxylated surfaces have been recently characterized in experiments using STM and THEED [38,39,44].…”

Section: Introductionmentioning

confidence: 99%

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Antiferromagnetic structures and electronic energy levels at reconstructed NiO(111) surfaces: ADFT+Ustudy

Kanai

2015

Phys. Rev. B

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ABSTRACT:We studied how the surface reconstruction and passivation influence the antiferromagnetic and electronic structures of NiO(111) surface using first-principles electronic structure calculations. These features lead to a surprisingly wide variety of different surface electronic structures, and some surfaces are even metallic. Different reconstructions and surface passivation were also found to qualitatively alter the charge-transfer band gap type of bulk NiO. At the same time, the antiferromagnetic character of bulk NiO in the <111> direction is retained even near the surface, and the magnetic moment quickly converges to the bulk value within a few surface layers.

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Section: Discussionsupporting

confidence: 89%

Section: Introductionmentioning

confidence: 99%

Antiferromagnetic structures and electronic energy levels at reconstructed NiO(111) surfaces: ADFT+Ustudy

Kanai

2015

Phys. Rev. B

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“…This is very similar to what has been reported previously for several magnetic oxides. 4,32,33 The calculated structural parameters shown in Table I are calculated for the experimentally observed antiferromagnetic order ͑see Sec. III C͒.…”

Section: Methodsmentioning

confidence: 99%

Origin of ferroelectricity in the multiferroic barium fluoridesBaMF4: A first principles study

2006

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We present a first-principles study of the series of multiferroic barium fluorides with the composition BaMF 4 , where M is Mn, Fe, Co, or Ni. We discuss trends in the structural, electronic, and magnetic properties, and we show that the ferroelectricity in these systems results from the freezing in of a single unstable polar phonon mode. In contrast to the case of the standard perovskite ferroelectrics, this structural distortion is not accompanied by charge transfer between cations and anions. Thus, the ferroelectric instability in the multiferroic barium fluorides arises solely due to size effects and the special geometrical constraints of the underlying crystal structure.

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“…The LDA+ U method has been successfully applied to describe the electronic structure of systems containing localized d and f electrons where LDA leads to qualitatively wrong results, 22 and recently it has also been applied to obtain structural parameters that are in better agreement with experimental data than the corresponding LDA results. 7,24,25 In this work, except where otherwise noted, the structural parameters were fixed to those obtained by full structural optimization using U = 3 eV and J = 0.8 eV ͑for Bi 2 FeCrO 6 and BiCrO 3 ͒ or J =1 eV ͑for BiFeO 3 ͒ for the treatment of the transition metal d orbitals. Then, the electronic structure and magnetic coupling constants were calculated as a function of U ͑and fixed J͒ in the range U = 3 eV-6 eV.…”

Section: Computational Detailsmentioning

confidence: 99%

First principles study of the multiferroicsBiFeO3,Bi2Fe

2005

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We present results of an ab initio density-functional theory study of three bismuth-based multiferroics, BiFeO 3 , Bi 2 FeCrO 6 , and BiCrO 3 . We disuss differences in the crystal and electronic structure of the three systems and show that the application of the LDA+ U method is essential to obtain realistic structural parameters for Bi 2 FeCrO 6 . We calculate the magnetic nearest-neighbor coupling constants for all three systems and show how Anderson's theory of superexchange can be applied to explain the signs and relative magnitudes of these coupling constants. From the coupling constants we then obtain a mean-field approximation for the magnetic ordering temperatures. Guided by our comparison of these three systems, we discuss the possibilities for designing a multiferroic material with large magnetization above room temperature.

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LDA+U calculated electronic and structural properties of NiO(001) and NiO(111) p(2×2) surfaces

Cited by 29 publications

References 22 publications

Antiferromagnetic structures and electronic energy levels at reconstructed NiO(111) surfaces: ADFT+Ustudy

Antiferromagnetic structures and electronic energy levels at reconstructed NiO(111) surfaces: ADFT+Ustudy

Origin of ferroelectricity in the multiferroic barium fluoridesBaMF4: A first principles study

First principles study of the multiferroicsBiFeO3,Bi2Fe

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