Tuning the magnetization by preserving half-metallicity of FeCl2 via embedding transition metal atoms: a DFT study

Ali Emre Genç

Makale detayları

Tuning the magnetization by preserving half-metallicity of FeCl2 via embedding transition metal atoms: a DFT study

Yazarlar:

Ali Emre Genç

Yayıncı:

Kütahya Dumlupinar University

Ana Başlıklar:

Condensed Matter Modelling and Density Functional Theory | Computational Chemistry | Metals and Alloy Materials

Dergi:

Journal of Scientific Reports-A Issue 062, pp.29-39

Belge Tipi:

Makale

Yayın Tarihi:

9/2025

Belge Dili:

İngilizce

Document ID (Org No.):

2001353090

pISSN:

2687-6167

Anahtar kelimeler:

Özet:

 In this article, the varying magnetization of the modified FeCl2 two-dimensional 2D layers have been investigated through Density Functional Theory calculations with and without DFTU method.. Following the optimizations and post-processing electronic analyses regarding the FeCl2 bulk, the two-dimensional layer was created, and the 3d group of transition metal TM atoms from Sc to Ni were embedded into the defective Cl position in line with the experimental works. The calculations show that while each Fe atom in FeCl2 has 4.00 μ_B magnetization in the pure layer, after embedding transition metal atoms, this value varies in a broad range between 8 to 19 μ_B in completely FM ferromagnetic ground state based on only DFT calculations. Between these TM-embedded layers, Ti embedded FeCl2 layer showed half-metallicity in one of two spin channels with and without DFTU calculations, a prerequisite for spintronic applications. The Projected Density of States PDOS of Ti embedded layer, t2g orbitals dxy, dxz, and dyz of the neighboring Fe atoms are responsible for the conductivity in the spin-down channel based on DFT calculations. The hubbard parameters completely changes the picture where the non-neighboring atom contribution to the conductive electronic states are dominant. These findings are supported by band gap curves. The bond type identification has been elucidated by ICOHP integrated crystal orbital Hamiltonian population and ICOBI integrated crystal orbital bond index parameters. PDOS partial density of states and pCOHP partial crystal orbital Hamiltonian plots were used to identify which bonding-antibonding orbitals were populated. Finally, embedding Ti into Cl defect positions can induce different magnetization levels by preserving half metallicity while the other layers do not provide half-metallicity.

 In this article, the varying magnetization of the modified FeCl2 two-dimensional 2D layers have been investigated through Density Functional Theory calculations with and without DFTU method.. Following the optimizations and post-processing electronic analyses regarding the FeCl2 bulk, the two-dimensional layer was created, and the 3d group of transition metal TM atoms from Sc to Ni were embedded into the defective Cl position in line with the experimental works. The calculations show that while each Fe atom in FeCl2 has 4.00 μ_B magnetization in the pure layer, after embedding transition metal atoms, this value varies in a broad range between 8 to 19 μ_B in completely FM ferromagnetic ground state based on only DFT calculations. Between these TM-embedded layers, Ti embedded FeCl2 layer showed half-metallicity in one of two spin channels with and without DFTU calculations, a prerequisite for spintronic applications. The Projected Density of States PDOS of Ti embedded layer, t2g orbitals dxy, dxz, and dyz of the neighboring Fe atoms are responsible for the conductivity in the spin-down channel based on DFT calculations. The hubbard parameters completely changes the picture where the non-neighboring atom contribution to the conductive electronic states are dominant. These findings are supported by band gap curves. The bond type identification has been elucidated by ICOHP integrated crystal orbital Hamiltonian population and ICOBI integrated crystal orbital bond index parameters. PDOS partial density of states and pCOHP partial crystal orbital Hamiltonian plots were used to identify which bonding-antibonding orbitals were populated. Finally, embedding Ti into Cl defect positions can induce different magnetization levels by preserving half metallicity while the other layers do not provide half-metallicity.

 In this article, the varying magnetization of the modified FeCl2 two-dimensional 2D layers have been investigated through Density Functional Theory calculations with and without DFTU method.. Following the optimizations and post-processing electronic analyses regarding the FeCl2 bulk, the two-dimensional layer was created, and the 3d group of transition metal TM atoms from Sc to Ni were embedded into the defective Cl position in line with the experimental works. The calculations show that while each Fe atom in FeCl2 has 4.00 μ_B magnetization in the pure layer, after embedding transition metal atoms, this value varies in a broad range between 8 to 19 μ_B in completely FM ferromagnetic ground state based on only DFT calculations. Between these TM-embedded layers, Ti embedded FeCl2 layer showed half-metallicity in one of two spin channels with and without DFTU calculations, a prerequisite for spintronic applications. The Projected Density of States PDOS of Ti embedded layer, t2g orbitals dxy, dxz, and dyz of the neighboring Fe atoms are responsible for the conductivity in the spin-down channel based on DFT calculations. The hubbard parameters completely changes the picture where the non-neighboring atom contribution to the conductive electronic states are dominant. These findings are supported by band gap curves. The bond type identification has been elucidated by ICOHP integrated crystal orbital Hamiltonian population and ICOBI integrated crystal orbital bond index parameters. PDOS partial density of states and pCOHP partial crystal orbital Hamiltonian plots were used to identify which bonding-antibonding orbitals were populated. Finally, embedding Ti into Cl defect positions can induce different magnetization levels by preserving half metallicity while the other layers do not provide half-metallicity.

 In this article, the varying magnetization of the modified FeCl2 two-dimensional 2D layers have been investigated through Density Functional Theory calculations with and without DFTU method.. Following the optimizations and post-processing electronic analyses regarding the FeCl2 bulk, the two-dimensional layer was created, and the 3d group of transition metal TM atoms from Sc to Ni were embedded into the defective Cl position in line with the experimental works. The calculations show that while each Fe atom in FeCl2 has 4.00 μ_B magnetization in the pure layer, after embedding transition metal atoms, this value varies in a broad range between 8 to 19 μ_B in completely FM ferromagnetic ground state based on only DFT calculations. Between these TM-embedded layers, Ti embedded FeCl2 layer showed half-metallicity in one of two spin channels with and without DFTU calculations, a prerequisite for spintronic applications. The Projected Density of States PDOS of Ti embedded layer, t2g orbitals dxy, dxz, and dyz of the neighboring Fe atoms are responsible for the conductivity in the spin-down channel based on DFT calculations. The hubbard parameters completely changes the picture where the non-neighboring atom contribution to the conductive electronic states are dominant. These findings are supported by band gap curves. The bond type identification has been elucidated by ICOHP integrated crystal orbital Hamiltonian population and ICOBI integrated crystal orbital bond index parameters. PDOS partial density of states and pCOHP partial crystal orbital Hamiltonian plots were used to identify which bonding-antibonding orbitals were populated. Finally, embedding Ti into Cl defect positions can induce different magnetization levels by preserving half metallicity while the other layers do not provide half-metallicity.

Makale detayları

Tuning the magnetization by preserving half-metallicity of FeCl2 via embedding transition metal atoms: a DFT study

Yazarlar:

Ali Emre Genç

Yayıncı:

Kütahya Dumlupinar University

Ana Başlıklar:

Condensed Matter Modelling and Density Functional Theory | Computational Chemistry | Metals and Alloy Materials

Dergi:

Journal of Scientific Reports-A Issue 062, pp.29-39

Belge Tipi:

Makale

Yayın Tarihi:

9/2025

Belge Dili:

İngilizce

Document ID (Org No.):

2001353090

pISSN:

2687-6167

Density functional theory

Spintronics

2D materials

Transition Metal Embedding

FeCl2

Transition metal dihalides

Sayı

Makale detayları

Tuning the magnetization by preserving half-metallicity of FeCl2 via embedding transition metal atoms: a DFT study

Yazarlar: Ali Emre Genç

Yayıncı: Kütahya Dumlupinar University

Ana Başlıklar: Condensed Matter Modelling and Density Functional Theory | Computational Chemistry | Metals and Alloy Materials

Dergi: Journal of Scientific Reports-A Issue 062, pp.29-39

Belge Tipi: Makale

Yayın Tarihi: 9/2025

Belge Dili: İngilizce

Document ID (Org No.): 2001353090

pISSN: 2687-6167

Density functional theory

Spintronics

2D materials

Transition Metal Embedding

FeCl2

Transition metal dihalides

Sayı

Yazarlar:

Ali Emre Genç

Yayıncı:

Kütahya Dumlupinar University

Ana Başlıklar:

Condensed Matter Modelling and Density Functional Theory | Computational Chemistry | Metals and Alloy Materials

Dergi:

Journal of Scientific Reports-A Issue 062, pp.29-39

Belge Tipi:

Makale

Yayın Tarihi:

9/2025

Belge Dili:

İngilizce

Document ID (Org No.):

2001353090

pISSN:

2687-6167