Emergence of ferrromagnetism in vanadium doped aluminium phosphide using density functional theory

Kaur, Sharnjeet; Kaur, Kirandish; Sharma, Suresh; Rani, Anita

doi:10.1016/j.matpr.2020.05.260

Cited by 4 publications

(4 citation statements)

References 21 publications

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“…This compound, which crystallizes in the zinc-blende (ZB) structure, has a lattice cell parameter of 5.47 Å and an indirect semiconductor behavior of 2.45 eV . This material has been employed in optoelectronics and transfer-electron devices as well as in photodetectors and light-emitting diodes. − Also, it has been doped with magnetic materials to form diluted magnetic semiconductors (DMS) . Recently, we had investigated the different surface reconstructions for the AlP (001) surface by first-principles calculations.…”

Section: Introductionmentioning

confidence: 99%

Evidence of Half-Metallicity in the AlP/CrP (001) Interface: A First-Principles Study

Sanchez-Ovalle,

Martınez-Guerra,

Takeuchi

et al. 2024

ACS Appl. Electron. Mater.

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The structural, electronic, and magnetic properties of the epitaxial growth of zinc-blende CrP onto the AlP (001) surface are investigated by first-principles spin-polarized calculations. Early stages of the epitaxial growth are investigated by the deposit of a Cr monolayer onto the Al and P-terminated surfaces. The results show that the deposit onto the P−T surface is feasible, with the surface acquiring antiferromagnetic characteristics. Once two CrP layers are deposited, the system becomes ferromagnetic. Also, the surface displays a halfmetallic property, which is preserved when the interface is well defined. The thermodynamic stability of the initial stages of the epitaxial growth and the subsequent formation of the interface are investigated by the surface and interface formation energy formalisms. Our results show that the interface is stable under Al-rich and Cr-poor conditions. At the same time, five AlP (001) surface reconstructions are stable in the rest of the chemical potential region, as previously reported. We also calculated the Curie temperature, finding a value of 743 K. Our results demonstrate that the epitaxial growth of the zinc-blende CrP onto the AlP (001) substrates is feasible, and the properties of the CrP/AlP(001) system are suitable for implementation in spintronic devices that operate at room temperature.

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Section: Introductionmentioning

confidence: 99%

Evidence of Half-Metallicity in the AlP/CrP (001) Interface: A First-Principles Study

Sanchez-Ovalle,

Martınez-Guerra,

Takeuchi

et al. 2024

ACS Appl. Electron. Mater.

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“…This compound has a wide indirect band gap of 2.45 eV and a unit cell parameter of 5.47 Å . AlP is an important component in the development of optoelectronic and transfer-electron devices. , Also, in their bulk form, it has been employed in the manufacturing of photodetectors and light-emitting diodes. , Moreover, theoretical studies have demonstrated that AlP impurified with vanadium acquires ferromagnetic characteristics with half-metal properties, which become suitable for spintronic applications . AlP presents a structural transition from zinc-blende to NiAs-type structure under high pressure at a transition pressure of 9.5 GPa .…”

Section: Introductionmentioning

confidence: 99%

“…16,17 Moreover, theoretical studies have demonstrated that AlP impurified with vanadium acquires ferromagnetic characteristics with half-metal properties, which become suitable for spintronic applications. 18 AlP presents a structural transition from zinc-blende to NiAs-type structure under high pressure at a transition pressure of 9.5 GPa. 19 Furthermore, few theoretical studies have investigated the transition from zinc-blende to rock-salt or ClCs-type structures under high pressures.…”

Section: ■ Introductionmentioning

confidence: 99%

Insights about AlP (001) Surface Reconstructions: A Density Functional Theory Study

Sánchez Ovalle,

Martínez-Guerra,

Takeuchi

et al. 2023

ACS Appl. Electron. Mater.

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Using first-principles calculations and thermodynamics criteria, we investigated the structural and electronic properties of the AlP (001) surface. We considered 18 different possible surface reconstructions. They were chosen by considering the stable surfaces reported for other III−V semiconductors. According to the results, five stable surface reconstructions were found: at Al-rich conditions, the (2 × 4) mixed dimer and the δ (2 × 6) surfaces, at intermediate conditions, the δ (2 × 4), and β2 (2 × 4) surface reconstructions, and at P-rich conditions, the (2 × 2) P-dimer. Electronic properties were evaluated by calculating the density of states. The results show that the surfaces have semiconductor behavior, except for the (2 × 2) P-dimer, which is metal. Electron localization function (ELF) line profiles demonstrate the covalent nature of the Al−P and P−P bonds, while the Al−Al interaction is metallic. Our results provide insights into the possible surface reconstructions in the AlP compounds. Also, the results suggest that the surfaces are good candidates to be employed in the development of diluted magnetic semiconductors.

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“…These compounds have recently received a lot of attention [4] in anticipation of the manufacturing of significant electronic gadgets. Aluminium phosphide (AlP) is a critical component in the development of transferred-electron devices and optoelectronic devices, and a number of researchers are studying AlP-based alloys [5][6][7][8]. Different characteristics of AlP were examined by Daoud and Jappor et al at various pressure ranges [9,10].…”

Section: Introductionmentioning

confidence: 99%

DFT Study of ScP and AlP in B1, B2, and B3 Phases at Ambient Pressure

2022

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Structural, electronic, elastic, and dynamic characteristics of scandium phosphide and aluminium phosphide compounds are studied theoretically. The study has been performed for rock salt (B1), CsCl (B2), and zinc blend (B3). We use the density functional theory, which is based on the plane wave basis and the pseudopotential approach, as implemented in the Quantum Espresso Software package. ScP and AlP exhibits metallic behavior in the B1 and B2 phases. The B3 phase of ScP displays a semiconductor characteristic with a broad and straight band gap at X of (1.617). In AlP, the B3 phase exhibits semiconductor characteristics with an indirect band gap at Г-X of (1.60). Both compounds ScP and AlP on B1, B2, and B3 structures report computed ground state parameters. The zinc blend phase is the most stable of the three phases, according to the findings. Our computed results are in good agreement with earlier investigations. The work presented in this article is related to sustainable development goals (SDGs) to transform our world regarding industry, innovation, and infrastructure.

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Emergence of ferrromagnetism in vanadium doped aluminium phosphide using density functional theory

Cited by 4 publications

References 21 publications

Evidence of Half-Metallicity in the AlP/CrP (001) Interface: A First-Principles Study

Evidence of Half-Metallicity in the AlP/CrP (001) Interface: A First-Principles Study

Insights about AlP (001) Surface Reconstructions: A Density Functional Theory Study

DFT Study of ScP and AlP in B1, B2, and B3 Phases at Ambient Pressure

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