Exchange and Correlation In Atoms, Molecules, And Solids: The Density Functional Picture

Perdew, John P.

doi:10.1007/978-1-4615-4715-0_18

Cited by 4 publications

(3 citation statements)

References 55 publications

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“…Conserving pseudopotentials were employed; the exchange-correlation was modeled using the Perdew-Burke-Ernzerhof (PBE) [13] functional, based on generalized gradient approximation (GGA). [14,15] The cut-off energy for the plane-wave basis set and k-point separation were chosen based on the criterion of fine precision. The structure optimization was performed until the forces on the atoms were smaller than 0.01 eV/ Å, the energy change per atom smaller than 10 −5 eV, and the stress components smaller than 0.05 GPa.…”

Section: Experimental and Computational Methodsmentioning

confidence: 99%

Temperature-dependent Raman spectroscopic study of ferroelastic K ₂ Sr(MoO ₄ )

Ji¹,

Zhang

2018

Chinese Phys. B

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Raman scattering measurements of K 2 Sr(MoO 4 ) 2 were performed in the temperature range of 25-750 • C. The Raman spectrum of the low-temperature phase α-K 2 Sr(MoO 4 ) 2 that was obtained by first-principle calculations indicated that the Raman bands in the wavenumber region of 250-500 cm −1 are related to Mo-O bending vibrations in MoO 4 tetrahedra, while the Raman bands in the wavenumber region of 650-950 cm −1 are attributed to stretching vibrations of Mo-O bonds. The temperature-dependent Raman spectra reveal that K 2 Sr(MoO 4 ) 2 exhibits two sets of modifications in the Raman spectra at ∼ 150 • C and ∼ 475 • C, attributed to structural phase transitions. The large change of the Raman spectra in the temperature range of 150 • C to 475 • C suggests structural instability of the medium-temperature phase β -K 2 Sr(MoO 4 ) 2 .

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Section: Experimental and Computational Methodsmentioning

confidence: 99%

Temperature-dependent Raman spectroscopic study of ferroelastic K ₂ Sr(MoO ₄ )

Ji¹,

Zhang

2018

Chinese Phys. B

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“…Periodic density functional theory (DFT) calculations were performed with the CRYSTAL09 crystalline-orbital program package , where a symmetry-based construction of nanotubes is implemented . A preliminary performance test of selected GGA density functionals − and their corresponding hybrid functionals , was performed (see Figure ). The functionals were chosen due to their reported performance in solid-state calculations (e.g.…”

Section: Computational Methodsmentioning

confidence: 99%

Theoretical and Experimental Study of Anatase Nanotube Formation via Sodium Titanate Intermediates

et al. 2015

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The initial stages of the formation of anatase nanotubes starting from TiO2 microparticles are studied theoretically at density-functional theory (DFT) level. Several formation mechanisms proposed in the literature are discussed. In the present study a mechanism is adapted that starts with NaOH adsorption on the anatase (101) surface. A phase transition from NaOH:anatase to sodium titanate is thermodynamically favorable but does not lead to the formation of sodium titanate nanotubes. Instead it is shown that anatase nanotubes with NaOH adsorbed on the inner surface are stabilized with respect to the unmodified 2D-periodic anatase surface structure. The structure and stability of selected intermediates of the nanotube formation process are investigated. In the experimental part we investigated the initial step of the nanotube formation and characterized the crystal structure of the as prepared titanate nanotubes.

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“…[14] The CASTEP code has been widely used to study the crystal structure and electronic properties of functional materials. [15][16][17] The electron-electron exchange and correlation effects are described by Perdew and Wang (PW91) functional [18] in generalized gradient approximations (GGA). [19,20] Ultrasoft pseudo-potentials, [21] which are known for their high efficiency in estimating the structural and electronic properties, are used to describe the electron-ion interactions.…”

Section: Methodsmentioning

confidence: 99%

Electronic properties and 1/3 magnetization plateau of the S=1/2 magnetism Cu₃ (P₂ O₆ OH)₂

Kong

Liu

Zhang

et al. 2014

Int. J. Quantum Chem.

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First, the geometrical structure, energy band structure, density of states, and overlap population of the copper hydroxydiphosphate ( Cu3(normalP2normalO6OH)2) are investigated systematically using the first‐principles density functional method. The generalized gradient approximations (GGA)+U method is adopted to consider the on‐site coulomb repulsion on Cu 3d orbits. The theoretical structural results obtained by the geometry optimization agree well with the experimental data. Energy band structures show that the Cu3(normalP2normalO6OH)2 belongs to a semiconductor. It is found that the on‐site Coulomb repulsion plays a key role in the opening of the energy gap. The uppest valence band is found to be mainly contributed from O 2p and Cu 3d states, but the lowest conduction band is characterized by Cu 3d state. Furthermore, a strong hybridization between O‐2p and Cu‐3d orbits is observed. Then, the magnetization, bipartite entanglement, and the nearest‐neighbor correlations in such a cuprate are calculated by the infinite time‐evolving block decimation algorithm. Distinctive magnetization plateaus accompanied with some interesting bipartite entanglement and correlation plateaus are observed at T=0 k in the thermodynamic limit. © 2014 Wiley Periodicals, Inc.

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Exchange and Correlation In Atoms, Molecules, And Solids: The Density Functional Picture

Cited by 4 publications

References 55 publications

Temperature-dependent Raman spectroscopic study of ferroelastic K ₂ Sr(MoO ₄ )

Temperature-dependent Raman spectroscopic study of ferroelastic K ₂ Sr(MoO ₄ )

Theoretical and Experimental Study of Anatase Nanotube Formation via Sodium Titanate Intermediates

Electronic properties and 1/3 magnetization plateau of the S=1/2 magnetism Cu₃ (P₂ O₆ OH)₂

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Exchange and Correlation In Atoms, Molecules, And Solids: The Density Functional Picture

Cited by 4 publications

References 55 publications

Temperature-dependent Raman spectroscopic study of ferroelastic K 2 Sr(MoO 4 )

Temperature-dependent Raman spectroscopic study of ferroelastic K 2 Sr(MoO 4 )

Theoretical and Experimental Study of Anatase Nanotube Formation via Sodium Titanate Intermediates

Electronic properties and 1/3 magnetization plateau of the S=1/2 magnetism Cu3 (P2 O6 OH)2

Contact Info

Product

Resources

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Temperature-dependent Raman spectroscopic study of ferroelastic K ₂ Sr(MoO ₄ )

Temperature-dependent Raman spectroscopic study of ferroelastic K ₂ Sr(MoO ₄ )

Electronic properties and 1/3 magnetization plateau of the S=1/2 magnetism Cu₃ (P₂ O₆ OH)₂