Influence of correlation and temperature on the electronic structure of bulk and thin film GdN

Bhattacharjee, Satadeep; Jaya, S. Mathi

doi:10.1140/epjb/e2006-00069-1

Cited by 13 publications

(14 citation statements)

References 13 publications

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“…We wish to emphasize that upon using bandstructure calculations we are not aiming to find the nature of the electronic ground state of GdN but rather take its output as the starting point (input) for our many body theory and compare the results for the temperature dependence with that of the experimental ones (redshift phenomenon). Very recently a similar study has been reported [19] but using a different approach for determining the self-energy [20] and also for the input in the many body part.…”

Section: Introductionmentioning

confidence: 82%

“…In Ref. [19], the redshift of 0.483 eV was obtained using J for the lowest band of the bulk GdN and was found to be overestimated. Figure 5 represents the quasi-particle bandstructure for some high-symmetry directions in the first Brillouin zone.…”

Section: Model Evaluationmentioning

confidence: 99%

“…Since the methodology used in Ref. [19] remains the same, it is worthwhile to mention that the authors have used paramagnetic bandstructure as an input in their many body part though it is not guaranteed that the paramagnetic input is free of correlation effects.…”

Section: Bandstructure Calculationmentioning

confidence: 99%

“…This factorization and direct use of Hamiltonian matrices circumvent the problem of the somewhat ambiguous decomposition of the conduction band [26,27,28] into single nondegenerate subbands which is also used in Ref. [19]. Finally, we use the multi-band self energy ansatz (eq.…”

Section: Model Evaluationmentioning

confidence: 99%

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Temperature dependent electronic correlation effects in GdN

Sharma¹,

Nolting²

2006

J. Phys.: Condens. Matter

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We investigate temperature dependent electronic correlation effects in the conduction bands of Gadolinium Nitride (GdN) based on the combination of many body analysis of the multi-band Kondo lattice model and the first principles TB-LMTO bandstructure calculations. The physical properties like the quasi-particle density of states (Q-DOS), spectral density (SD) and quasi-particle bandstructure (Q-BS) are calculated and discussed. The results can be compared with spin and angle resolved inverse photoemission spectroscopy (ARIPS) of the conduction bands of GdN. A redshift of 0.34 eV of the lower band edge (T=T c → T=0) is obtained and found in close comparison with earlier theoretical prediction and experimental value reported in the literature.PACS numbers: 71.10. 71.15.Mb, 71.27.+a p , where X p = N,P,As,Sb,Bi and Eu 2+ X 2− c , where X c = O,S,Se,Te can be compared since they are isoelectronic in nature. If pure ionic bonding is considered then they are expected to be insulators or semiconductors. The divalent rare earth monochalcogenides are indeed insulators or semiconductors[1, 2] but the trivalent rare earth monopnictides, especially the rare earth nitride GdN, show an intricate conducting character. For instance, the bandstructure calculations suggest GdN to be a semiconductor [3,4,5], half-metal [6,7,8] or a semiconductor in the paramagnetic and a semimetal in the ferromagnetic case using quasi-particle self energy corrections[9]. The above mentioned results used different computational techniques. Hasegawa et.al, [3] were the first to calculate the self-consistent electronic bandstructures of GdN for the paramagnetic case using augmented plane wave (APW) method. Their calculations employed one-electron potential instead of local spin density (LSD) functional theory. While Lambrecht[4] addressed the problem by estimating the gap corrections beyond local density approximation (LDA), Ghosh[5] performed self consistent spin polarized calculations using full potential linear muffin-tin orbital (FP LMTO) but with rigid shifts in the 5d and 4f states in order to fit the experimental X-ray photoemission spectroscopy (XPS) and X-ray Bremsstrahlung Isochromat spectroscopy (BIS) results. The Self Interaction Corrected local spin density (SIC-LSD) calculations by Aerts et.al, [6] and augmented spherical wave (ASW) within LDA and generalized gradient approximations (GGA) by Eyert[8] rendered half-metallic nature to GdN. There has also been an interesting investigation on the electronic structure and magnetic properties of GdN by Duan et.al,[7] based on first principles calculations as a function of unit cell volume. They found that GdN transforms first from half-metallic to semi-metallic and then finally to a semiconductor upon applying stress. These features reveal a strong lattice constant dependence on the electronic structure of GdN. However, experimental results demonstrated bulk GdN to be a low carrier semimetallic [10] or GdN thin films to be insulating [11].The magnetic properties of GdN also form a very inter...

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Section: Introductionmentioning

confidence: 82%

Section: Model Evaluationmentioning

confidence: 99%

Section: Bandstructure Calculationmentioning

confidence: 99%

Section: Model Evaluationmentioning

confidence: 99%

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Temperature dependent electronic correlation effects in GdN

Sharma¹,

Nolting²

2006

J. Phys.: Condens. Matter

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“…Assuming GdN to be a semiconductor, they obtained its quasiparticle spectral densities and density of states and found that the correlation effects were strongly temperature dependent. Using the s-f model, Bhattacharjee and Jaya, in 2006 [114], studied correlation and temperature effects on the electronic structure of bulk and thin fi lm GdN. Bhattacharjee and Jaya also found a red shift of the GdN conduction bands with respect to temperature.…”

Section: Other Theoretical Approachesmentioning

confidence: 99%

Electronic, Magnetic and Transport Properties of Rare‐Earth Monopnictides

Duan¹,

Sabirianov²,

Mei³

et al. 2007

ChemInform

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The electronic structures and magnetic properties of many rare-earth monopnictides are reviewed in this article. Possible candidate materials for spintronics devices from the rare-earth monopnictide family, i.e. high polarization (nominally half-metallic) ferromagnets and antiferromagnets, are identifi ed. We attempt to provide a unifi ed picture of the electronic properties of these strongly correlated systems. The relative merits of several ab initio theoretical methods, useful in the study of the rare-earth monopnictides, are discussed. We present our current understanding of the possible half-metallicity, semiconductor-metal transitions, and magnetic orderings in the rare-earth monopnictides. Finally, we propose some potential strategies to improve the magnetic and electronic properties of these candidate materials for spintronics devices.

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First-principles prediction of structural, electronic, magnetic and optical properties of ErN and TmN in the hexagonal structure

Belhachi

2022

Optik

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Influence of correlation and temperature on the electronic structure of bulk and thin film GdN

Cited by 13 publications

References 13 publications

Temperature dependent electronic correlation effects in GdN

Temperature dependent electronic correlation effects in GdN

Electronic, Magnetic and Transport Properties of Rare‐Earth Monopnictides

First-principles prediction of structural, electronic, magnetic and optical properties of ErN and TmN in the hexagonal structure

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