Anomalous lattice parameter of magnetic semiconductor alloys

Caetano, Carla; Marques, Marcelo; Ferreira, L. G.; Teles, L. K.

doi:10.1063/1.3154560

Cited by 15 publications

(3 citation statements)

References 29 publications

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“…Such a small negative deviation from Vegard's law is commonly observed in this type of compounds and aligns with the compositional variation of lattice parameters observed in conventional III-V group alloys. Recent theoretical investigations [47] have also indicated the invalidity of Vegard's law for III-V nitrides. In Figure 2b, the bulk modulus behavior as a function of vanadium composition in the V x Al 1−x N alloy is depicted, along with a comparison to the linear composition dependence (LCD).…”

Section: Composition Dependence Of Structural Propertiesmentioning

confidence: 99%

Structural, Electronic, and Optical Properties of Wurtzite VxAl1−xN Alloys: A First-Principles Study

et al. 2023

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We present a comprehensive study on the structural, electronic, and optical properties of VxAl1−xN ternary alloys using first-principles calculations. Our investigations employ the full-potential linearized augmented-plane-wave (FP-LAPW) method within the density functional theory (DFT) framework. The impact of varying vanadium composition (x = 0, 0.25, 0.5, 0.75, 1) on the structural, electronic, and optical characteristics of wurtzite VxAl1−xN alloys is examined in detail. Our findings reveal a distinct nonlinear relationship between the lattice constant, bulk modulus, and the concentration of vanadium (x) in the VxAl1−xN alloys. An analysis of the electronic band structures and densities of states reveals a metallic behavior in the VxAl1−xN alloys, primarily driven by the V-d states near the Fermi energy. These results shed light on the electronic properties of the alloys, contributing to a deeper understanding of their potential for various applications. Furthermore, we calculate various optical properties, including the real and imaginary dielectric functions, refractive index, energy loss spectrum, and reflectivity. The obtained optical functions provide valuable insights into the optical behavior of the VxAl1−xN alloys. The results contribute to the fundamental knowledge of these materials and their potential applications in various fields.

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Section: Composition Dependence Of Structural Propertiesmentioning

confidence: 99%

Structural, Electronic, and Optical Properties of Wurtzite VxAl1−xN Alloys: A First-Principles Study

et al. 2023

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“…The technique of alloying two highly mismatched materials has been shown to enable tailoring of the band gap of the resulting substance, and has been successfully employed in the III-V semiconductors, such as (In,Ga)As or Ga(As,N). [25][26][27] Amorphous materials provide several benefits when compared to crystalline materials. Due to the lack of long-range order, they are typically more flexible and so can be used with a wider range of substrates.…”

Section: Introductionmentioning

confidence: 99%

A tunable amorphous p-type ternary oxide system: The highly mismatched alloy of copper tin oxide

Isherwood

Butler

Walsh

et al. 2015

Journal of Applied Physics

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The approach of combining two mismatched materials to form an amorphous alloy was used to synthesise ternary oxides of CuO and SnO2. These materials were analysed across a range of compositions, and the electronic structure was modelled using density functional theory. In contrast to the gradual reduction in optical band gap, the films show a sharp reduction in both transparency and electrical resistivity with copper contents greater than 50%. Simulations indicate that this change is caused by a transition from a dominant Sn 5s to Cu 3d contribution to the upper valence band. A corresponding decrease in energetic disorder results in increased charge percolation pathways: a “compositional mobility edge.” Contributions from Cu(II) sub band-gap states are responsible for the reduction in optical transparency

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“…In recent theoretical studies, Caetano et al[25] have pointed out that Vegard's law is not valid for III-V nitride-doped Mn or Cr, such AlMnN, AlCrN, and GaMnN, respectively.…”

mentioning

confidence: 98%

First-Principle Calculations of Structural, Electronic, and Magnetic Properties of Cubic Al1−x TM x N (TM = V, Cr, Mn, Fe)

Dahmane¹,

Tadjer²,

Doumi³

et al. 2014

J Supercond Nov Magn

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We investigate the structural, electronic, and magnetic properties of zinc-blende diluted magnetic semiconductors (DMS) Al 1−x TM x N for transition metals (TM) = V, Cr, Mn, and Fe at x = 0.125 and 0.25, using first-principle calculations with the full-potential linearized augmented plane wave (FP-LAPW) method within the density functional theory and local spin-density approximation, in an aim to predict properties of Al 1−x TM x N compounds. We have analysed the reliance of structural parameter values on the composition x in the range of x = 0.125 − 0.25. Results of calculated electronic structures reveal that Al 1−x TM x N have stable ferromagnetic ground state and they are ideal half-metallic (HM) ferromagnetic at their equilibrium lattice constants. We have also studied the magnetic moment of Al 1−x TM x N by increasing the concentration of TM atom; this is the most important source of the total magnetic moment in these alloys, while the contributions from Al, N, and interstitial moments are minor.

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Anomalous lattice parameter of magnetic semiconductor alloys

Abstract: Role of van der Waals interaction in crystalline ammonia borane Appl. Phys. Lett. 99, 181904 (2011) Ab-initio aprroach to the electronic, structural, elastic, and finite-temperature thermodynamic properties of Ti2AX

Cited by 15 publications

References 29 publications

Structural, Electronic, and Optical Properties of Wurtzite VxAl1−xN Alloys: A First-Principles Study

Structural, Electronic, and Optical Properties of Wurtzite VxAl1−xN Alloys: A First-Principles Study

A tunable amorphous p-type ternary oxide system: The highly mismatched alloy of copper tin oxide

First-Principle Calculations of Structural, Electronic, and Magnetic Properties of Cubic Al1−x TM x N (TM = V, Cr, Mn, Fe)

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