Metal-insulator and magnetic transition of NiO at high pressures

Feng, Xun; Harrison, N. M.

doi:10.1103/physrevb.69.035114

Cited by 70 publications

(51 citation statements)

References 26 publications

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“…24 This was chosen because unlike the LDA or GGA functionals, a qualitatively correct ground state is obtained for a wide range of transition-metal oxides. 11,[25][26][27][28][29][30] Hybrid DFT methods have also been shown to give better results for magnetic properites 31 than LDA or GGA.…”

Section: Computational Detailsmentioning

confidence: 99%

Hybrid density functional theory study of the high-pressure polymorphs ofα-Fe2O3hematite

Wilson

Russo

2009

Phys. Rev. B

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The relative stability with respect to pressure of four structural polymorphs of Fe 2 O 3 has been studied using the B3LYP hybrid exchange density functional theory, and for each polymorph a range of charge, spin, and magnetic states were examined. It was found that the B3LYP functional computed charge, magnetic ordering, structural, and elastic properties of corundum structure Fe 2 O 3 are in good agreement with experiment. Magnetic ordering was found to be important for all the polymorphs, and for each polymorph antiferromagnetic ordering was found to be lower in energy than ferromagnetic ordering. The Rh 2 O 3 -II structure was calculated to be metastable, with the transition pressure from the corundum structure and the pressure at which magnetic collapse of Fe 3+ cations occur in good agreement with experiment. At high pressures the lowest-energy configuration for the orthorhombic perovskite structure was computed to occur with mixed high-spin/low-spin Fe 3+ cations. The CaIrO 3 -type structure was also computed to be stable with a mixed high-spin/low-spin Fe 3+ configuration at high pressures, and is computed to be the most stable polymorph at pressures above 46 GPa at 0 K. Overall we predict a number of phase-transition pressures which have been experimentally observed and give some insight into the mechanisms underlying the structural transformations.

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Section: Computational Detailsmentioning

confidence: 99%

Hybrid density functional theory study of the high-pressure polymorphs ofα-Fe2O3hematite

Wilson

Russo

2009

Phys. Rev. B

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“…As indicated by Chanier et al 23 LDA+ U can get reasonable results, but the parameter U is difficult to be determined. [29][30][31] For example, it predicts the correct ground states of these correlated electronic systems, 30,32,33 in which the 3d electrons play an important role. The B3LYP method has gained success in semiconductors of different bonding types and strongly correlated materials.…”

Section: Introductionmentioning

confidence: 99%

Electron-induced ferromagnetic ordering of Co-doped ZnO

Kan

Yuan

Yang

2007

Journal of Applied Physics

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The electronic and magnetic properties of Co-doped ZnO are investigated based on the B3LYP hybrid spin-density functional method. The calculated electronic structures obtained from B3LYP agree well with the experimental results. B3LYP predicts that antiferromagnetic (AFM) ordering between the Co ions is favored over ferromagnetic (FM) ordering in intrinsic Co-doped ZnO, and reveals that the FM ordering can be induced by electron doping when the doping level reaches 1 electron per Co ion. These results agree well with the FM ordering observed in highly conductive n-type Zn1−xCoxO films. Charge transfer to the minority-spin d states of Co atoms and the consequent double-exchange interaction are the primary origins of FM ordering. Since Ni has one more electron than Co, we also investigate the electronic and magnetic properties of intrinsic Ni-doped ZnO. Qualitatively different from the local-density-approximation results, B3LYP predicts that Ni-doped ZnO is an insulator and favors AFM ordering.

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“…It is worth emphasizing here that the hybrid B3LYP exchange-correlation energy function is given by 22,28 The figure predicts that the derivative of calculated Compton profile associated with B3LYP is in better agreement with the experiment compared to the PW-GGA.…”

Section: Resultsmentioning

confidence: 68%

Electronic and structural properties of MgB2 by the linear combination of atomic orbitals method

Joshi

Sharma

2007

Journal of Applied Physics

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Structural and high-frequency (0-110 MHz) resistive characteristics of MgB 2 in the temperature range 5-300 K Low Temp.A general method to obtain well localized Wannier functions for composite energy bands in linear combination of atomic orbital periodic calculations In this paper theoretical calculations of electronic and structural properties, namely Compton profiles and structure factors of MgB 2 , are presented. The calculations are performed using periodic linear combination of atomic orbitals method. Exchange and correlation has been treated under the Perdew-Wang generalized gradient approximation ͑PW-GGA͒ and the hybrid Becke-3-Lee-Yang-Parr ͑B3LYP͒ schemes. The Compton profiles at 15, 55, and 293 K are calculated by considering only the thermal expansion of the lattice keeping all other computational parameters identical. The calculated Compton profiles have been compared with the published experimental data measured using synchrotron radiation. The calculated profiles under the PW-GGA scheme are well in accordance with the measurements. The best agreement at the level of first and second order derivatives of Compton profiles has, however, been found with the B3LYP hybrid function. In the superconducting state the momentum density shows sharper changes than the normal state around Fermi momentum. The structure factors for a number of reflection lines have also been computed and compared with the published electron diffraction and the synchrotron x-ray powder diffraction data. The calculations are found to be in good agreement with the measurements. The calculation supports the charge transfer from Mg plane ͑001͒ to the ͑002͒ plane containing boron atoms, well in agreement with the prediction of the measurement.

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Metal-insulator and magnetic transition of NiO at high pressures

Cited by 70 publications

References 26 publications

Hybrid density functional theory study of the high-pressure polymorphs ofα-Fe2O3hematite

Hybrid density functional theory study of the high-pressure polymorphs ofα-Fe2O3hematite

Electron-induced ferromagnetic ordering of Co-doped ZnO

Electronic and structural properties of MgB2 by the linear combination of atomic orbitals method

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