Hybrid density functional theory benchmark study on lithium manganese oxides

Eckhoff, Marco; Blöchl, Peter E.; Behler, Jörg

doi:10.1103/physrevb.101.205113

Cited by 26 publications

(62 citation statements)

References 98 publications

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“…[ 50,51 ] The accuracy of the PBE0r functional, with respect to experiment, has been demonstrated in a study of TM oxides. [ 52 ] Furthermore, a very recent extensive benchmark investigation using HSE06 and PBE0r functionals has been reported, [ 53 ] where the the latter is found to have an accuracy in the same range of the former. The PBE0r method is also used in the current study, where the exact exchange contribution is considered with different fractions (see Section 3.2).…”

Section: Theory and Computational Methodsmentioning

confidence: 99%

Electronic and Magnetic Properties of Transition‐Metal‐Doped ScN for Spintronics Applications

Benissad

Houari

2020

Physica Status Solidi (b)

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Motivated by the ongoing interest in nitrides as materials for spintronics applications, the effects of doping with magnetic transition‐metal elements (T = Cr, Mn, Fe, Co, and Ni) on the electronic properties of semiconducting scandium nitride (ScN) are studied. Using density functional theory together with the generalized gradient approximation (GGA) and PBE0r hybrid functional (with different mixing of the exact exchange), two different doping amounts of 25% (Sc0.75T0.25N) and 10% (Sc0.9T0.1N) are investigated. This is done in comparison to the reference compound ScN with a strong focus on identifying candidates for half‐metallic or semiconducting ferromagnetic ground states. Within GGA, only Sc0.75T0.25N and Sc0.75Mn0.25N are found to be semiconducting and half‐metallic, respectively. The use of hybrid functional changes these findings drastically, where Sc0.75Fe(Co,Ni)0.25N becomes the half‐metal and Sc0.75Cr(Mn)0.25N the semiconductor. However, additional calculations assuming antiferromagnetic ordering reveal that Sc0.75T0.25N is the only compound of this series, which prefers an antiferromagnetic (and semiconducting) ground state. For the lower concentration, Sc0.9T0.1N, similar results are predicted, and all the doped nitrides are found to prefer ferromagnetic ground state over an antiferromagnetic one.

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Section: Theory and Computational Methodsmentioning

confidence: 99%

Electronic and Magnetic Properties of Transition‐Metal‐Doped ScN for Spintronics Applications

Benissad

Houari

2020

Physica Status Solidi (b)

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“…This is found in a range consistent with several previous studies on various classes of transition metal compounds and materials. This includes a recent study on lithium manganese oxides (with the final value for Mn in this particular case also at 9%) [62] and DFT studies of perovskites [34,63].…”

Section: Local Hybrid Functionalsmentioning

confidence: 99%

A Review of Density Functional Models for the Description of Fe(II) Spin-Crossover Complexes

et al. 2020

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Spin-crossover (SCO) materials have for more than 30 years stood out for their vast application potential in memory, sensing and display devices. To reach magnetic multistability conditions, the high-spin (HS) and low-spin (LS) states have to be carefully balanced by ligand field stabilization and spin-pairing energies. Both effects could be effectively modelled by electronic structure theory, if the description would be accurate enough to describe these concurrent influences to within a few kJ/mol. Such a milestone would allow for the in silico-driven development of SCO complexes. However, so far, the ab initio simulation of such systems has been dominated by general gradient approximation density functional calculations. The latter can only provide the right answer for the wrong reasons, given that the LS states are grossly over-stabilized. In this contribution, we explore different venues for the parameterization of hybrid functionals. A fitting set is provided on the basis of explicitly correlated coupled cluster calculations, with single- and multi-dimensional fitting approaches being tested to selected classes of hybrid functionals (hybrid, range-separated, and local hybrid). Promising agreement to benchmark data is found for a rescaled PBE0 hybrid functional and a local version thereof, with a discussion of different atomic exchange factors.

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“…This is found in a range consistent with several previous studies on various classes of transition metal compounds and materials. This includes a recent study on lithium manganese oxides (with the final value for Mn in this particular case also at 9% ) [58] and DFT studies of perovskites [59,60].…”

Section: Local Hybrid Functionalsmentioning

confidence: 99%

A Review of Density Functional Models for the Description of Fe(II) Spin Crossover Complexes

Römer

Hasecke

Blöchl

et al. 2020

Preprint

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Spin crossover (SCO) complexes are in the forefront of image, memory and sensing devices, with applications already established since for thirty years. In order to reach magnetic multistability conditions, the high-spin (HS) and low-spin (LS) states have to be carefully balanced by ligand field stabilization and spin pairing energies. Both of these effects could be effectively modelled by electronic structure theory, if the description would be accurate enough to describe these concurrent influences to within a few kJ/mol. Such a milestone would allow for the in silico-driven development of SCO complexes. However, so far, the ab initio simulation of such systems has been dominated by general gradient approximation density functional calculations. The latter can only provide the right answer for the wrong reasons, given that the LS states are grossly stabilized. In this contribution, we explore different venues for the parameterisation of hybrid functionals. A fitting set is provided on the basis of explicitly correlated coupled cluster calculations, with single- and multi-dimensional fitting approaches being tested to selected classes of hybrid functionals (hybrid, range separated and local hybrid). Promising agreement to benchmark data is found for a rescaled PBE0 hybrid functional and a local version thereof, with a discussion of different atomic exchange factors.

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Hybrid density functional theory benchmark study on lithium manganese oxides

Cited by 26 publications

References 98 publications

Electronic and Magnetic Properties of Transition‐Metal‐Doped ScN for Spintronics Applications

Electronic and Magnetic Properties of Transition‐Metal‐Doped ScN for Spintronics Applications

A Review of Density Functional Models for the Description of Fe(II) Spin-Crossover Complexes

A Review of Density Functional Models for the Description of Fe(II) Spin Crossover Complexes

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