Electronic and magnetic phase diagram of<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msub><mml:mrow><mml:mtext>Cr</mml:mtext></mml:mrow><mml:mrow><mml:mn>1</mml:mn><mml:mo>−</mml:mo><mml:mi>x</mml:mi></mml:mrow></mml:msub><mml:msub><mml:mtext>V</mml:mtext><mml:mi>x</mml:mi></mml:msub><mml:mtext>N</mml:mtext></mml:mrow></mml:math>

Quintela, Camilo X.; Rivadulla, F.; Rivas, José

doi:10.1103/physrevb.82.245201

Cited by 22 publications

(22 citation statements)

References 20 publications

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“…Further evidence of the existence of an unconventional electronic state in the AFM phase of CrN, not thermally activated neither fully itinerant, was observed in Ref. 9 comparing the behavior of the electrical resistivity with the thermoelectric power measurements. For stoichiometric CrN, the thermoelectric power shows linear temperature dependence (typical for metals or highly degenerate semiconductors).…”

Section: Discussionmentioning

confidence: 71%

“…Back to Ref. 9, for x = 0.1 in the Cr 1−x V x N series, there is a sudden change in the sign of TCR at the Néel temperature: TCR > 0 (itinerant) for the high-T PM phase and TCR < 0 (nonitinerant) for the low-T AFM phase. Hence, it seems that for T < T N , the opening of a charge gap at the magnetic ordering temperature increases the activation energy, recovering semiconducting like behavior below T N .…”

Section: Discussionmentioning

confidence: 82%

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Electronic structure of CrN: A comparison between different exchange correlation potentials

et al. 2012

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We report a series of electronic structure calculations for CrN using different exchange correlation potentials: PBE, LDA+U , the Tran-Blaha modified Becke-Johnson, and hybrid functionals. In every case, our calculations show that the onset of magnetism in CrN should be accompanied by a gap opening. The experimentally found antiferromagnetic order always leads to an insulating behavior. Our results give further evidence that the Tran-Blaha functional is very useful for treating the electronic structure of correlated semiconductors allowing a parameter free description of the system. Hybrid functionals are also well capable of describing the electronic structure of CrN. The analysis of the system is complemented with our calculations of the thermopower that are in agreement with the experimental data. 71.27.+a

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Section: Discussionmentioning

confidence: 71%

Section: Discussionmentioning

confidence: 82%

Electronic structure of CrN: A comparison between different exchange correlation potentials

et al. 2012

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“…zT > 1 is required for applications. 21 With the best values obtained experimentally for S ∼100 μV/K, 19 ρ ∼ 5 m cm, 20,22 and κ ∼ 7.5 W/m K, 23 a zT at room temperature of about 0.01 can be estimated, which is comparable to other promising compounds such as CrN, 24,25 particularly so because of the large room for improvement, some of which we will discuss in this paper. In particular, the layered structure of the compound would be prone to yield better conductivity when grown in the form of thin films, and this has been shown in the past.…”

Section: Introductionmentioning

confidence: 87%

Enhanced thermoelectric response of hole-doped La2NiO4+δfromab initiocalculations

2012

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Thermoelectric properties of the system La 2 NiO 4+δ have been studied ab initio. Large Seebeck coefficient values are predicted for the parent compound, and to some extent remain in the hole-doped metallic phase, accompanied by an increase in the conductivity. This system, due to its layered structure, would be a suitable candidate for an improvement of its thermoelectric figure of merit by nanostructurization in thin films, which has already been shown to increase the electrical conductivity (σ ). Our calculations show that in the region around La 2 NiO 4.05 , the system has a large thermopower at high temperatures and also a substantially increased σ . Films grown with this low-doping concentration will show an optimal relationship between thermopower and σ . This result is obtained for various exchange-correlation schemes (correlated, uncorrelated, and parameter free) that we use to analyze the electronic structure of the hole-doped compound.

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“…This disagreement has also been seen in bulk samples and is associated with the presence of nitrogen vacancies or other dopants that tend to complicate transport measurements in CrN samples. 16,17 A related issue is determining the presence and/or size of an energy bandgap in the material: an optical gap ≈ 0.7 eV was reported in single crystals of CrN; 7 however, a much smaller band gap (≈ 90 meV) was reported from resistivity measurements in powder samples. From first principles calculations, the inclusion of a Hubbard correction (LSDA+U) results in reported band gaps from 0.2 to 2.13 eV, 9,10 depending on the magnitude of the U correction (or hybrid functionals), although a moderate gap ( 0.8 eV) is believed to be the best theoretical estimate.…”

Section: Introductionmentioning

confidence: 99%

Energetics and electronic structure of native point defects in antiferromagnetic CrN

Rojas

Ulloa

2018

Phys. Rev. B

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We present a detailed analysis of the role of native point defects in the antiferromagnetic (AFM) phases of bulk chromium nitride (CrN). We perform first-principles calculations using local spindensity approximation, including local interaction effects (LSDA+U), to study the two lowest energy AFM models expected to describe the low-temperature phase of the material. We study the formation energies, lattice deformations and electronic and magnetic structure introduced by native point defects. We find that, as expected, nitrogen vacancies are the most likely defect present in the material at low temperatures. Nitrogen vacancies present different charged states in the cubic AFM model, exhibiting two transition energies, which could be measurable by thermometry experiments and could help identify the AFM structure in a sample. These vacancies also result in partial spin polarization of the induced impurity band, which would have interesting consequences in experiments. Other point defects have also signature electronic and magnetic structure that could be identified in scanning probe experiments.

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Electronic and magnetic phase diagram ofCr1−xVxN

Cited by 22 publications

References 20 publications

Electronic structure of CrN: A comparison between different exchange correlation potentials

Electronic structure of CrN: A comparison between different exchange correlation potentials

Enhanced thermoelectric response of hole-doped La2NiO4+δfromab initiocalculations

Energetics and electronic structure of native point defects in antiferromagnetic CrN

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