Half-metal effect on the MnAs/InP (0 0 1)-(2 × 4) interface

Ponce‐Pérez, R.; Cruz, María Teresa Romero de la; Guerrero-Sánchez, J.; Alvarado, Yuliana Elizabeth Ávila; Hoat, D.M.; Moreno-Armenta, María G.; Cocoletzi, Gregorio H.

doi:10.1016/j.commatsci.2020.109603

Cited by 6 publications

(4 citation statements)

References 35 publications

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“…Their findings suggest that the growth is possible because of the formation of a layer of InAs at the interface. Computational simulations corroborated this assumption, 19 where five possible interfaces were found. Also, in all interfaces, the half-metal property was observed.…”

Section: ■ Introductionmentioning

confidence: 64%

“…The III–V semiconductor family has been employed in a wide range of technological applications such as electronic, optoelectronic, and spintronic devices. − Several studies about the formation of FM/semiconductor interfaces have been reported. − Gutierrez et al investigated the epitaxial growth of CrN onto the GaN (111) surface. They found that the interface exhibits half-metal characteristics with a large band gap of 1.91 eV for minority spins when a monolayer (ML) of CrN is deposited.…”

Section: Introductionmentioning

confidence: 99%

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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: 64%

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 formation energy formalism used throughout this paper is based on the principles of thermodynamics, and previous reports have demonstrated the effectiveness of the formalism in comparison with experimental results. − Formation energy depends on chemical potentials, rather than number of atoms, allowing us to compare the relative stability of models with different stoichiometries . Our goal with this formalism is to compare the formation energy of our structures and find the most stable ones.…”

Section: Methodsmentioning

confidence: 99%

Atomic-Scale Understanding of Li Storage Processes in the Ti₄C₃ and Chemically Ordered Ti₂Ta₂C₃ MXenes: A Theoretical and Experimental Assessment

Maldonado-Lopez

Rodríguez

Pol

et al. 2022

ACS Appl. Energy Mater.

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By first-principles calculation and experimental measurements, we investigated the lithiation process in the Ti4C3 and Ti2Ta2C3 MXenes. Our results show the successful synthesis of the Ti2Ta2C3 MXene with an interlayer distance of 0.4 nm, which supposes the correct delamination of the material. Our measurements also demonstrate that the double-ordered alloy Ti2Ta2C3 can store 4 times the amount of lithium than the pristine Ti4C3 MXene. By DFT calculation, we investigated the stability of the Ti x Ta4–x C3 MXenes. According to the calculations, five MXenes are stable, where the most stable 50% Ta/Ti ratio structure (Ti2Ta2C3) presents a chemically ordered composition. The Li intercalation processfor Ti4C3 and Ti2Ta2C3 MXenesis carried out as adatoms on the surface, with the T4 site being the most favorable. The chemically ordered MXenes provide better OCV values and can store more Li atoms than the Ti4C3 MXene. Also, the Li diffusion process demonstrates that Ti2Ta2C3 is a more efficient material to be employed as an anode in batteries since it provides the lowest energy barriers. Our results demonstrate the capability of the Ti2Ta2C3 alloy to be employed in energy storage applications thanks to the high stability and capacity to store Li ions in comparison with pristine Ti4C3 MXene.

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“…Half-metallic materials are considered to be ideal for applications in spintronics since they possess completely polarized spin channels that can be accessed independently. Some studies have predicted the existence of the half-metallic state in pristine two-dimensional materials, 10,13–16 but the half-metallic state has been more commonly obtained by means of selective doping, 17–21 the application of an external electric field, 22–26 strain, 27–30 in bilayers, 31–33 nanoribbons, 34–39 and using many other techniques.…”

Section: Introductionmentioning

confidence: 99%

Magnetism and perfect spin filtering in pristine MgCl₂ nanoribbons modulated by edge modification

Vasconcelos

Paura

Macedo

et al. 2022

Phys. Chem. Chem. Phys.

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Half-metal effect on the MnAs/InP (0 0 1)-(2 × 4) interface

Cited by 6 publications

References 35 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

Atomic-Scale Understanding of Li Storage Processes in the Ti₄C₃ and Chemically Ordered Ti₂Ta₂C₃ MXenes: A Theoretical and Experimental Assessment

Magnetism and perfect spin filtering in pristine MgCl₂ nanoribbons modulated by edge modification

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Half-metal effect on the MnAs/InP (0 0 1)-(2 × 4) interface

Cited by 6 publications

References 35 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

Atomic-Scale Understanding of Li Storage Processes in the Ti4C3 and Chemically Ordered Ti2Ta2C3 MXenes: A Theoretical and Experimental Assessment

Magnetism and perfect spin filtering in pristine MgCl2 nanoribbons modulated by edge modification

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Product

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Atomic-Scale Understanding of Li Storage Processes in the Ti₄C₃ and Chemically Ordered Ti₂Ta₂C₃ MXenes: A Theoretical and Experimental Assessment

Magnetism and perfect spin filtering in pristine MgCl₂ nanoribbons modulated by edge modification