Band theoretical investigation of substituted CrO2 within the local density approximation

Matar, Samir F.; Eyert, V.; Sticht, J.; Kübler, J.; Dernazeau, G.

doi:10.1051/jp1:1994249

Cited by 7 publications

(3 citation statements)

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“…CrO 2 , which belongs to the most-investigated materials of this exciting class. [69][70][71] As expected, results obtained from additional GGA+U calculations with U = 4.0 eV and J = 0.64 eV are found between those arising from the GGA and the above described GGA+U calculations. In particular, the volume increase on going from GGA to GGA+U as mentioned above is reduced as is the stability of the rocksalt structure as compared to the zincblende structure.…”

Section: Ninsupporting

confidence: 64%

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Electronic structure and magnetic ordering of NiN and Ni ₂ N from first principles

2018

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The results of first-principles electronic structure calculations for the nitrogen-rich nickel nitrides NiN and Ni2N are presented. The calculations are based on density functional theory and used the generalized gradient approximation (GGA) as well as the GGA+U approach. The latter turned out to be crucial for a correct description of the crystal phase stability and magnetic instabilities of both compounds. While for NiN GGA calculations predict a non-magnetic ground state with the zincblende structure, GGA+U calculations result in a half-metallic ferromagnet with the rocksalt structure in line with indications from the neighboring transition-metal nitrides making NiN a possible candidate for spin-filter devices. For Ni2N GGA calculations likewise lead to a non-magnetic behavior, which is contrasted with a ferrimagnetic ordering obtained from the GGA+U approach. This ground state results from complex three-dimensional exchange interaction via σ-type and πtype overlap of the Ni 3d orbitals with the N 2p orbitals and may explain the reported sensitivity of the magnetic ordering to details of the crystal structure. For both nitrides, experimental data are called for to confirm our predictions.

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Section: Ninsupporting

confidence: 64%

“…Finally, crystal-field splitting causes opening of a band gap of almost 1.2 eV in the spin-minority spectrum, which leaves NiN as a half-metallic ferromagnet much like, e.g. CrO 2 , which belongs to the most-investigated materials of this exciting class [69][70][71].…”

Section: Ninmentioning

confidence: 99%

Electronic structure and magnetic ordering of NiN and Ni ₂ N from first principles

2018

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“…The calculations performed in this study are based on density functional theory (DFT) and the local density approximation (LDA) [73,74]. As in our previous work on CrO 2 [75,76], MoO 2 [23], and NbO 2 [24] we employ the augmented spherical wave (ASW) method [77] in its scalar-relativistic implementation (see Refs. [78,79,80] for more recent descriptions).…”

Section: Methods Of Calculationmentioning

confidence: 99%

The metal-insulator transitions of VO2: A band theoretical approach

2002

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The results of first principles electronic structure calculations for the metallic rutile and the insulating monoclinic M1 phase of vanadium dioxide are presented. In addition, the insulating M2 phase is investigated for the first time. The density functional calculations allow for a consistent understanding of all three phases. In the rutile phase metallic conductivity is carried by metal t2g orbitals, which fall into the one-dimensional d band, and the isotropically dispersing e π g bands. Hybridization of both types of bands is weak. In the M1 phase splitting of the d band due to metal-metal dimerization and upshift of the e π g bands due to increased p-d overlap lead to an effective separation of both types of bands. Despite incomplete opening of the optical band gap due to the shortcomings of the local density approximation, the metal-insulator transition can be understood as a Peierls-like instability of the d band in an embedding background of e π g electrons. In the M2 phase, the metal-insulator transition arises as a combined embedded Peierls-like and antiferromagnetic instability. The results for VO2 fit into the general scenario of an instability of the rutile-type transition-metal dioxides at the beginning of the d series towards dimerization or antiferromagnetic ordering within the characteristic metal chains. This scenario was successfully applied before to MoO2 and NbO2. In the d 1 compounds, the d and e π g bands can be completely separated, which leads to the observed metal-insulator transitions.

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The metal‐insulator transitions of VO₂: A band theoretical approach

Eyert

2002

Annalen der Physik

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135

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The results of first principles electronic structure calculations for the metallic rutile and the insulating monoclinic phase of vanadium dioxide are presented. In addition, the insulating phase is investigated for the first time. The density functional calculations allow for a consistent understanding of all three phases. In the rutile phase metallic conductivity is carried by metal orbitals, which fall into the one‐dimensional band, and the isotropically dispersing bands. Hybridization of both types of bands is weak. In the phase splitting of the band due to metal‐metal dimerization and upshift of the bands due to increased p‐d overlap lead to an effective separation of both types of bands. Despite incomplete opening of the optical band gap due to the shortcomings of the local density approximation, the metal‐insulator transition can be understood as a Peierls‐like instability of the band in an embedding background of electrons. In the phase, the metal‐insulator transition arises as a combined embedded Peierls‐like and antiferromagnetic instability. The results for VO2 fit into the general scenario of an instability of the rutile‐type transition‐metal dioxides at the beginning of the d series towards dimerization or antiferromagnetic ordering within the characteristic metal chains. This scenario was successfully applied before to MoO2 and NbO2. In the compounds, the and bands can be completely separated, which leads to the observed metal‐insulator transitions.

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Band theoretical investigation of substituted CrO2 within the local density approximation

Cited by 7 publications

References 1 publication

Electronic structure and magnetic ordering of NiN and Ni ₂ N from first principles

Electronic structure and magnetic ordering of NiN and Ni ₂ N from first principles

The metal-insulator transitions of VO2: A band theoretical approach

The metal‐insulator transitions of VO₂: A band theoretical approach

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Band theoretical investigation of substituted CrO2 within the local density approximation

Cited by 7 publications

References 1 publication

Electronic structure and magnetic ordering of NiN and Ni 2 N from first principles

Electronic structure and magnetic ordering of NiN and Ni 2 N from first principles

The metal-insulator transitions of VO2: A band theoretical approach

The metal‐insulator transitions of VO2: A band theoretical approach

Contact Info

Product

Resources

About

Electronic structure and magnetic ordering of NiN and Ni ₂ N from first principles

Electronic structure and magnetic ordering of NiN and Ni ₂ N from first principles

The metal‐insulator transitions of VO₂: A band theoretical approach