Electronic structure of ScN, YN, LaN and GdN superlattices

Louhadj, A.; Ghezali, M.; Badi, Fouzia; Mehnane, Noureddine; Cherchab, Youcef; Amrani, B.; Abid, Hamza; Sekkal, Nadir

doi:10.1016/j.spmi.2009.05.001

Cited by 7 publications

(3 citation statements)

References 41 publications

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“…The reation conditions cover ammonoacidic and ammonobasic milieu, a temperature range from 433 (SmN) to 673 K (EuN) and pressures from 200 (CeN) to 507 MPa (EuN, LaN, SmN, GdN) (see Table 10). ScN, YN, LaN and GdN attract increasing research interest, since they are strongly suspected to be semiconductors, for ScN it even seems unequivocal [213]. Rare-earth metal nitrides cover a large range of properties, especially concerning their metallic or insulating character, CeN to GdN are considered half-metallic, TbN to HoN insulating and ErN to YbN metallic.…”

Section: Rare-earth Metal Nitridesmentioning

confidence: 99%

Chemistry of Ammonothermal Synthesis

2014

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Ammonothermal synthesis is a method for synthesis and crystal growth suitable for a large range of chemically different materials, such as nitrides (e.g., GaN, AlN), amides (e.g., LiNH 2 , Zn(NH 2 ) 2 ), imides (e.g., Th(NH) 2 ), ammoniates (e.g., Ga(NH 3 ) 3 F 3 , [Al(NH 3 ) 6 ]I 3 · NH 3 ) and non-nitrogen compounds like hydroxides, hydrogen sulfides and polychalcogenides (e.g., NaOH, LiHS, CaS, Cs 2 Te 5 ). In particular, large scale production of high quality crystals is possible, due to comparatively simple scalability of the experimental set-up. The ammonothermal method is defined as employing a heterogeneous reaction in ammonia as one homogenous fluid close to or in supercritical state. Three types of milieus may be applied during ammonothermal synthesis: ammonobasic, ammononeutral or ammonoacidic, evoked by the used starting materials and mineralizers, strongly influencing the obtained products. There is little known about the dissolution and materials transport processes or the deposition mechanisms during ammonothermal crystal growth. However, the initial results indicate the possible nature of different intermediate species present in the respective milieus. A Alkali or alkaline-earth metal, A(1) = alkali metal, A(2) = alkaline-earth metal B Further metal, might be main group metal, transition or rare-earth metal M Transition metal, excluding Sc, Y, La R Rare-earth metal, Sc, Y, La-Lu X Halide E Other main group element

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Section: Rare-earth Metal Nitridesmentioning

confidence: 99%

Chemistry of Ammonothermal Synthesis

2014

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“…A lot of work has been done on stoichiometric and nonstoichiometric scandium nitrides. , However, most of the work highlights the electronic, optical, and chemical bonding properties in their rock-salt structure. − Many transition metals have a tendency to form nitride compounds under extreme conditions of pressure, − but the question that how many scandium nitride compounds exist is still a mystery. Therefore, we aim in this work to reveal this mystery by exploring crystal structures and all possible stoichiometries of the Sc–N system in the pressure range of 0–110 GPa.…”

Section: Introductionmentioning

confidence: 99%

Prediction of Thermodynamically Stable Compounds of the Sc–N System under High Pressure

Aslam

Ding

2018

ACS Omega

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Materials under high pressure often exhibit unusual physical and chemical behaviors. We investigated the Sc–N system under high pressure in the range of 0–110 GPa using variable-composition methodology implemented in Universal Structure Predictor: Evolutionary Xtallograpgy (USPEX) in conjunction with Vienna Ab Initio Simulation Package (VASP). The calculation led to prediction of new thermodynamically stable compounds, Sc 4 N 3 , Sc 8 N 7 , ScN 3 , and ScN 5 , and also phase transition of ScN 5 from triclinic to monoclinic at 104 GPa. These results are important to understand the structure of Sc–N compounds under high pressure and their elastic and electronic properties.

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“…In 2019 the structural and electronic properties of ScN, YN, LaN, and LuN has been studied by Maciej J Winiarski and DorotaKowalska [11] using the density functional theory and the band structures were calculated using the modi ed approach of Beck-Johnson, also Mohamed Ghezali et al [12] investigated the structural and electronic properties of LaN compound using two different methods a version of the full potential linear Mu n-tin orbitals method (FP-LMTO) and the full potential linear augmented plane waves (FP-LAPW). Then A. Gueddim et al [13] studied the parameters of crystal structure and elastic coe cients of LaN compound at null and raise pressure using the density functional theory within both local density approximation (LDA) and generalized gradient approximation (GGA), and A. Louhadj et al [14] study the electronic band structures of ScN, YN, LaN and GdN compounds employing the full potential linear Mu n-tin orbital method (FPLMTO) within the local density approximation (LDA).…”

Section: Introductionmentioning

confidence: 99%

Theoretical Prediction of Lanthanum Composition Effects on Structural, Electronic and Thermal Properties of LaxSc1-XN Alloys.

El-Hassasna

Chaouche

Ahd

2021

Preprint

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In this paper we have study the structural, electronic and thermal properties of LaxSc1−xN ternary alloys in rock-salt structure by the use of full potential linearized augmented plane wave (FP-LAPW) method based to the density functional theory (DFT). For calculate the exchange-correlation energy and potential we are used both the Wu-Cohen generalized gradient (WC-GGA) approximation and the modified Becke-Johnson(mBJ).We investigated the fact of composition on lattice parameters, bulk modulus and band gap. The variation of calculated lattice constant with lanthanum composition is almost linear and shows a small deviation of the obtained results from Vegard’s law. The semiconductor nature of binary compounds ScN and LaN was confirmed. Our finding indicates that the LaxSc1−xN alloys are semiconductor with x = 0.5 and 0.75, on the contrary for x = 0.25 has a metallic nature. Lastly, the effect of thermal macroscopic properties is also investigated employing the quasi-harmonic Debye model in which the lattice vibrations are taken into account. We have found a good accord between our results and the experimental data and previous theoretical results available in the literature for the binary compounds which can be a support for the ternary alloys in the future.

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Electronic structure of ScN, YN, LaN and GdN superlattices

Cited by 7 publications

References 41 publications

Chemistry of Ammonothermal Synthesis

Chemistry of Ammonothermal Synthesis

Prediction of Thermodynamically Stable Compounds of the Sc–N System under High Pressure

Theoretical Prediction of Lanthanum Composition Effects on Structural, Electronic and Thermal Properties of LaxSc1-XN Alloys.

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