Local structure and electronic properties of BaTaO2N with perovskite-type structure

Fang, Chun; Wijs, Gilles A. de; Orhan, Emmanuelle; With, G. de; Groot, R.A. de; Hintzen, H. T.; Marchand, R.

doi:10.1016/s0022-3697(02)00296-2

Cited by 70 publications

(77 citation statements)

References 17 publications

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“…We believe that the reported structures obtained from neutron-diffraction refinements are the thermodynamically stable structures that prefer the random distribution of O / N atoms in the crystal. It has also been shown by Fang et al 14 that the O / N random structure of oxynitride is a stable structure.…”

Section: Resultsmentioning

confidence: 78%

Difference in electronic structure between tetragonal and cubic SrNbO2N

Borse

Kim

Lee

2005

Journal of Applied Physics

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We report here a comparative study of the electronic structure of earlier known cubic phase and the recently, reported correct tetragonal phase of SrNbO2N. We performed the calculations within the framework of density-functional theory (DFT) by using the WIEN97 code. The valence band consists of N 2p while the conduction band consists of Nb 4d in cubic system; on the contrary, these Nb 4d states show a strong interaction with anion p states in tetragonal system and indicate theoretically, a metallic behavior. The direct forbidden gap of tetragonal system was 0eV, whereas for cubic system was 0.2eV; the relative difference in the band gap of two systems is possibly attributed to the high covalency and is possibly acquired due to the presence of the shorter bond length of Nb–N than that of Nb–O in the tetragonal system. The results of electronic structures have been discussed in the light of optical applications of this oxynitride in solar energy conversion. The calculated optical-absorption coefficient I(w) from real and imaginary parts of dielectric function, further clarifies the suitability of the application.

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Section: Resultsmentioning

confidence: 78%

Difference in electronic structure between tetragonal and cubic SrNbO2N

Borse

Kim

Lee

2005

Journal of Applied Physics

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“…show that the stable cis-configuration of the nitrogen atoms in the MO 4 N 2 octahedra [11,12] gives rise to a large tilting of the latter [13,14] inducing permanent polarizations and high…”

Section: Introductionmentioning

confidence: 99%

Deposition and dielectric study as function of thickness of perovskite oxynitride SrTaO 2 N thin films elaborated by reactive sputtering

Marlec

Paven

Gendre

et al. 2017

Surface and Coatings Technology

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and dielectric study as function of thickness of perovskite oxynitride SrTaO2N thin films elaborated by reactive sputtering. Surface and Coatings Technology, Elsevier, 2017, 324, pp.607-613. 10.1016/j.surfcoat.2016 A C C E P T E D M A N U S C R I P T ACCEPTED MANUSCRIPT AbstractThe present study concerns the deposition of perovskite oxynitride SrTaO 2 N films and their dielectric characterization at low frequencies. Those radio frequency sputtered thin films have been obtained under a reactive plasma (92.3 vol.% Ar / 7.7 vol.% N 2 ) for substrate temperatures ranging from 600 to 900°C. As shown by X-rays diffraction and band-gap measurements, the deposition temperature (T S ) determines the film structure and leads to films with band-gap and cell volume approaching the ones of the SrTaO 2 N bulk material with increased T S . The dielectric study has been performed on polycrystalline, textured and

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“…So in order to include the disorderliness of the system, a configurational entropy term [S conf = k B lnW ] was added [29]. Here, W is the number of all possible magnetic configurations.…”

Section: Resultsmentioning

confidence: 99%

“…The phonon calculations usually require bigger unit cells, so a 2 × 2 × 2 supercell was adopted. Finally, as the paramagnetic state is disordered, a configurational-entropy term has to be taken into account [29].…”

Section: Computational Detailsmentioning

confidence: 99%

Latent heat of the first-order magnetic transition ofMnFeSi0.33P0.66

Roy¹,

Brück

Groot³

2016

Phys. Rev. B

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The latent heat of a magnetoelastic phase transition is used as a measure of the magnetocaloric effect since it is directly proportional to the entropy change. Taking MnFeSi 0.33 P 0.66 as a model magnetocaloric material, density functional theory calculations in addition to the phonon calculations based on the density functional perturbation theory were performed in order to calculate the latent heat of the magnetoelastic phase transition. The Curie temperature (T C ) was determined by taking into account the quasiharmonic approximation and the configurational entropy. The material exhibits a first-order magnetic transition accompanied by a large latent-heat (19.97 kJ/kg) near-room-temperature operation.

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Local structure and electronic properties of BaTaO2N with perovskite-type structure

Cited by 70 publications

References 17 publications

Difference in electronic structure between tetragonal and cubic SrNbO2N

Difference in electronic structure between tetragonal and cubic SrNbO2N

Deposition and dielectric study as function of thickness of perovskite oxynitride SrTaO 2 N thin films elaborated by reactive sputtering

Latent heat of the first-order magnetic transition ofMnFeSi0.33P0.66

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