Structural Properties of Lanthanide and Actinide Compounds within the Plane Wave Pseudopotential Approach

Pickard, Chris J.; Winkler, Björn; Chen, Roger K.; Payne, M. C.; Lee, M. H.; Lin, Jim‐Min; White, J. A.; Milman, Victor; Vanderbilt, David

doi:10.1103/physrevlett.85.5122

Cited by 93 publications

(84 citation statements)

References 44 publications

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“…Using HSE06, we observe excellent agreement with experiment as shown by the orthorhombic distortion parameter 84 ( ) being of the right sign and magnitude. In addition, r O 2 −O 2 and r Ti−O 2 ratios compare very well with experiment, 69,82 an indication that the octahedral distortion is well reproduced.…”

Section: Latiosupporting

confidence: 61%

Structural phase transitions of the metal oxide perovskites SrTiO3, LaAlO3, and LaTiO3studied with a scree

et al. 2013

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We have investigated the structural phase transitions of the transition metal oxide perovskites SrTiO 3 , LaAlO 3 , and LaTiO 3 using the screened hybrid density functional of Heyd, Scuseria, and Ernzerhof (HSE06). We show that HSE06-computed lattice parameters, octahedral tilts, and rotations, as well as electronic properties, are significantly improved over semilocal functionals. We predict the crystal-field splitting ( CF ) resulting from the structural phase transition in SrTiO 3 and LaAlO 3 to be 3 meV and 10 meV, respectively, in excellent agreement with experimental results. HSE06 identifies correctly LaTiO 3 in the magnetic states as a Mott insulator. Also, it predicts that the GdFeO 3 -type distortion in nonmagnetic LaTiO 3 will induce a large CF of 410 meV. This large crystal-field splitting associated with the large magnetic moment found in the G-type antiferromagnetic state suggests that LaTiO 3 has an induced orbital order, which is confirmed by the visualization of the highest occupied orbitals. These results strongly indicate that HSE06 is capable of efficiently and accurately modeling perovskite oxides and promises to efficiently capture the physics at their heterointerfaces.

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Section: Latiosupporting

confidence: 61%

Structural phase transitions of the metal oxide perovskites SrTiO3, LaAlO3, and LaTiO3studied with a scree

et al. 2013

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“…We modeled CaZnOS using the lattice within the P6 3 mc space group, which has the same symmetry as wurtzite ZnO. The lattice relaxation of CaZnOS at the ground state was accomplished at both the PBE and PBE+U levels by CASTEP code 50 because the PBE level, as the first Jacob's ladder in DFT, has been recognized to be reliable for structural relaxation and cell optimization of d or even f-orbital based solids, [51][52][53] irrespective of ultrasoft or norm-conserving pseudopotentials. However, the electronic structures are key dominant features that are usually underestimated.…”

Section: (2) Thermodynamic Limits On Chemical Potentials Of Componentsmentioning

confidence: 99%

Energy harvesting and conversion mechanisms for intrinsic upconverted mechano-persistent luminescence in CaZnOS

Huang

2016

Phys. Chem. Chem. Phys.

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We interpreted the mechanisms of energy harvesting and conversion for intrinsic upconverted mechano-persistent luminescence in CaZnOS through a native point defects study. We found that vacancy defects such as Zn and O vacancies, as well as Schottky pair defects, act as energy harvesting centers; they are very readily formed and very active. They are found to be extra deep electron or hole trap levels near the valence or conduction band edges, respectively. This leads to a coupling and exchange effect to continuously collect and transport host charges along a path via localized states to deep recombination levels. The initiating energy barrier is small and can be overcome by ambient thermal stimulation or quantum tunneling. Native activators such as V

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“…The methodology, which includes the use of ultrasoft pseudopotentials, has been validated in many environments including the rare 8 earth compounds [27]. Here, we take advantage of the fact that, in using ultrasoft pseudopotentials, one can exercise a considerable degree of freedom in deciding which electron shells to treat as fixed core and which to treat as valence, free to participate in bonding.…”

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The role of the interlayer state in the electronic structure of superconducting graphite intercalated compounds

et al. 2005

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Structural Properties of Lanthanide and Actinide Compounds within the Plane Wave Pseudopotential Approach

Cited by 93 publications

References 44 publications

Structural phase transitions of the metal oxide perovskites SrTiO3, LaAlO3, and LaTiO3studied with a scree

Structural phase transitions of the metal oxide perovskites SrTiO3, LaAlO3, and LaTiO3studied with a scree

Energy harvesting and conversion mechanisms for intrinsic upconverted mechano-persistent luminescence in CaZnOS

The role of the interlayer state in the electronic structure of superconducting graphite intercalated compounds

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