Theoretical study of dilute GaN–4d transition metal alloys

Paiva, Rodrigo de Almeida; Nogueira, R. A.; Alves, J.L.A.

doi:10.1088/0953-8984/18/37/017

Cited by 9 publications

(1 citation statement)

References 36 publications

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“…Two supercell sizes with 16 and 32 atoms corresponding to Mn concentrations of x = 1/8 and 1/16 were investigated. The supercell with 32 atoms was chosen identical to the one used by de Paiva et al [32] (displayed in figure 1 of their paper). The supercell with 16 atoms was chosen to be half as wide in the x direction.…”

Section: Ga 1−x Mn X Nmentioning

confidence: 99%

Improving the charge density normalization in Korringa–Kohn–Rostoker Green-function calculations

Zeller

2007

J. Phys.: Condens. Matter

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The truncation of angular momentum expansions in the Korringa–Kohn–Rostoker Green-function method introduces a charge normalization error and disallows calculation of the Fermi level and the charge density in a consistent manner. It is shown how this error can be compensated by Lloyd’s formula, in particular if this formula is applied to normalize the Green function everywhere along the complex energy contour used for the integration of the charge density. The advantages of the improved normalization over the conventional one are illustrated by density-functional calculations for CrAs, the dilute magnetic semiconductor Ga1−xMnxN and a Si12Fe8 multilayer. It is shown that only the improved normalization leads to correct integer values of the magnetic moments in the half-metallic state of CrAs and Ga1−xMnxN and to a correct band alignment of Fe and Si states in the multilayer.

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Section: Ga 1−x Mn X Nmentioning

confidence: 99%

Improving the charge density normalization in Korringa–Kohn–Rostoker Green-function calculations

Zeller

2007

J. Phys.: Condens. Matter

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Growth of scandium aluminum nitride nanowires on ScN(111) films on 6H‐SiC substrates by HVPE

Bohnen

Dreumel

Hageman

et al. 2009

Physica Status Solidi (a)

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The formation of ScAlN nanowires on ScN/6H‐SiC(0001) by hydride vapor phase epitaxy (HVPE) was analyzed. The diameters and lengths of the nanowires were 50 to 150 nm and 1 µm, respectively. The nanowires had a Al/Sc metal ratio of 95/5 as measured by energy dispersive analysis of X‐rays (EDX). The 4.84 Å unit cell periodicity along the length of the ScAlN nanowires was similar to that of pure AlN (4.98 Å), as measured by Fourier transforms of high resolution transmission electron microscopy images of a single nanowire. Only the (111) and (222) peaks of the ScN continuous film and the (0006) of the 6H‐SiC substrate were detected by θ‐2θ X‐ray diffraction. A tentative model, based on catalyst‐induced growth, is proposed to explain the unintentional formation of nanowires on the ScN film. This model is based on the production of volatile Al (possibly AlCl) by the reaction of the scandium metal source with the alumina reactor tube and subsequent reaction with hydrogen chloride. This reacts with ammonia in the deposition zone to create ScAlN nanowires, catalyzed by small ScAl clusters, which are spontaneously formed on the ScN film before the nanowire growth.magnified image SEM images of the ScAlN nanowires.

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Theoretical Investigation of Structural, Electronic Properties and Half-Metallic Ferromagnetism in Ca1−xTixS ternary alloys

Ziati

Ez‐Zahraouy

2021

J Supercond Nov Magn

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In this research paper, we investigated the structural, electronic, and magnetic features of titanium atom substituting calcium atom in rock-salt structure of CaS to explore the new dilute magnetic semiconductor compounds Ca 1−x Ti x S. The calculations are carried out using the full potential-linearized augmented plane wave (FP-LAPW) method based on spin-polarized density functional theory (SP-DFT), implemented in WIEN2k code. The exchange and correlation potential are described by the generalized gradient approximation (PBE-GGA) and Tran-Balaha modified Becke-Johnson exchange potential (TB − mBJ). The stability of Ca 1−x Ti x S ternary alloys in ferromagnetic state is provided by the total energy released from the optimized structures and defect formation energies. The classical model of Heisenberg is employed to estimate Curie temperature of these compounds. It is found that the room temperature ferromagnetism achieved at low concentrations. The studied materials exhibit halfmetallic ferromagnetic demeanor. The half metallic gaps (GHM) are the extremely significant factors to consider for spintronic applications. The insertion of impurity significantly decreased the value of GHM due the broadening of Ti − 3d states in the gap of the minority spin. Furthermore, to evaluate the effects of the exchange splitting process, the p − d exchange splitting ΔE C , ΔE v and the exchange constants N 0⍺ , N 0β are predicted.

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Theoretical study of dilute GaN–4d transition metal alloys

Cited by 9 publications

References 36 publications

Improving the charge density normalization in Korringa–Kohn–Rostoker Green-function calculations

Improving the charge density normalization in Korringa–Kohn–Rostoker Green-function calculations

Growth of scandium aluminum nitride nanowires on ScN(111) films on 6H‐SiC substrates by HVPE

Theoretical Investigation of Structural, Electronic Properties and Half-Metallic Ferromagnetism in Ca1−xTixS ternary alloys

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