Half Metallic Ferromagnetism and Transport Properties of Zinc Chalcogenides ZnX2Se4 (X = Ti, V, Cr) for Spintronic Applications
In ferromagnetic semiconductors, the coupling of magnetic ordering with semiconductor character accelerates the quantum computing. The structural stability, Curie temperature (Tc), spin polarization, half magnetic ferromagnetism and transport properties of ZnX2Se4 (X = Ti, V, Cr) chalcogenides for s...
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| Veröffentlicht in: | Materials 2022-01, Vol.15 (1), p.55 |
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| creator | Al-Qhtani, Mohsen Mustafa, Ghulam Mazhar, Nasheeta Bouzgarrou, Sonia Mahmood, Qasim Mera, Abeer Zaki, Zaki Mostafa, Nasser Alotaibi, Saad Amin, Mohammed |
| description | In ferromagnetic semiconductors, the coupling of magnetic ordering with semiconductor character accelerates the quantum computing. The structural stability, Curie temperature (Tc), spin polarization, half magnetic ferromagnetism and transport properties of ZnX2Se4 (X = Ti, V, Cr) chalcogenides for spintronic and thermoelectric applications are studied here by density functional theory (DFT). The highest value of Tc is perceived for ZnCr2Se4. The band structures in both spin channels confirmed half metallic ferromagnetic behavior, which is approved by integer magnetic moments (2, 3, 4) μB of Ti, V and Cr based spinels. The HM behavior is further measured by computing crystal field energy ΔEcrystal, exchange energies Δx(d), Δx (pd) and exchange constants (Noα and Noβ). The thermoelectric properties are addressed in terms of electrical conductivity, thermal conductivity, Seebeck coefficient and power factor in within a temperature range 0–400 K. The positive Seebeck coefficient shows p-type character and the PF is highest for ZnTi2Se4 (1.2 × 1011 W/mK2) among studied compounds. |
| doi_str_mv | 10.3390/ma15010055 |
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The structural stability, Curie temperature (Tc), spin polarization, half magnetic ferromagnetism and transport properties of ZnX2Se4 (X = Ti, V, Cr) chalcogenides for spintronic and thermoelectric applications are studied here by density functional theory (DFT). The highest value of Tc is perceived for ZnCr2Se4. The band structures in both spin channels confirmed half metallic ferromagnetic behavior, which is approved by integer magnetic moments (2, 3, 4) μB of Ti, V and Cr based spinels. The HM behavior is further measured by computing crystal field energy ΔEcrystal, exchange energies Δx(d), Δx (pd) and exchange constants (Noα and Noβ). The thermoelectric properties are addressed in terms of electrical conductivity, thermal conductivity, Seebeck coefficient and power factor in within a temperature range 0–400 K. The positive Seebeck coefficient shows p-type character and the PF is highest for ZnTi2Se4 (1.2 × 1011 W/mK2) among studied compounds.</description><identifier>ISSN: 1996-1944</identifier><identifier>EISSN: 1996-1944</identifier><identifier>DOI: 10.3390/ma15010055</identifier><identifier>PMID: 35009202</identifier><language>eng</language><publisher>Basel: MDPI AG</publisher><subject>Chalcogenides ; Curie temperature ; Density functional theory ; Electrical resistivity ; Energy ; Ferromagnetism ; High temperature ; Magnetic moments ; Magnetic properties ; Magnetic semiconductors ; Polarization (spin alignment) ; Power factor ; Quantum computing ; Seebeck effect ; Single crystals ; Software ; Structural stability ; Thermal conductivity ; Thermoelectricity ; Titanium ; Transport properties ; Vanadium</subject><ispartof>Materials, 2022-01, Vol.15 (1), p.55</ispartof><rights>2021 by the authors. Licensee MDPI, Basel, Switzerland. This article is an open access article distributed under the terms and conditions of the Creative Commons Attribution (CC BY) license (https://creativecommons.org/licenses/by/4.0/). 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The structural stability, Curie temperature (Tc), spin polarization, half magnetic ferromagnetism and transport properties of ZnX2Se4 (X = Ti, V, Cr) chalcogenides for spintronic and thermoelectric applications are studied here by density functional theory (DFT). The highest value of Tc is perceived for ZnCr2Se4. The band structures in both spin channels confirmed half metallic ferromagnetic behavior, which is approved by integer magnetic moments (2, 3, 4) μB of Ti, V and Cr based spinels. The HM behavior is further measured by computing crystal field energy ΔEcrystal, exchange energies Δx(d), Δx (pd) and exchange constants (Noα and Noβ). The thermoelectric properties are addressed in terms of electrical conductivity, thermal conductivity, Seebeck coefficient and power factor in within a temperature range 0–400 K. The positive Seebeck coefficient shows p-type character and the PF is highest for ZnTi2Se4 (1.2 × 1011 W/mK2) among studied compounds.</description><subject>Chalcogenides</subject><subject>Curie temperature</subject><subject>Density functional theory</subject><subject>Electrical resistivity</subject><subject>Energy</subject><subject>Ferromagnetism</subject><subject>High temperature</subject><subject>Magnetic moments</subject><subject>Magnetic properties</subject><subject>Magnetic semiconductors</subject><subject>Polarization (spin alignment)</subject><subject>Power factor</subject><subject>Quantum computing</subject><subject>Seebeck effect</subject><subject>Single crystals</subject><subject>Software</subject><subject>Structural stability</subject><subject>Thermal conductivity</subject><subject>Thermoelectricity</subject><subject>Titanium</subject><subject>Transport properties</subject><subject>Vanadium</subject><issn>1996-1944</issn><issn>1996-1944</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2022</creationdate><recordtype>article</recordtype><sourceid>BENPR</sourceid><recordid>eNpdUV1LHDEUDaWlytaX_oJAX2xxbT5nkweFZVFXUBRcRXwJmezNGplJpsms0Kf-dWdVau19uZdzD-ecy0XoKyX7nGvys7VUEkqIlB_QNtW6GlMtxMd_5i20U8oDGYpzqpj-jLa4JEQzwrbRn7ltPD6H3jZNcPgYck6tXUXoQ2mxjUu8yDaWLuUeX-bUQe4DFJw8vgvR4dm9bVxaQQzLAb2Lt-wKBN69xQd4EfbwzR6e5e_Yp4yvuhD7nOJgMu26wcv2IcXyBX3ytimw89pH6Pr4aDGbj88uTk5n07Ox44r340rIWknJa0kpeAJVpTiXHhzzTtaeLqlTE8W1tRQGkAnBVa05YaKq1cRbPkKHL7rdum5h6WAIYxvT5dDa_NskG8z7TQz3ZpUejZqIijI1COy-CuT0aw2lN20oDprGRkjrYlhFlSbPuUbo23_Uh7TOcTjvmcUEo3oj-OOF5XIqJYP_G4YSs3mteXstfwJ6F5P6</recordid><startdate>20220101</startdate><enddate>20220101</enddate><creator>Al-Qhtani, Mohsen</creator><creator>Mustafa, Ghulam</creator><creator>Mazhar, Nasheeta</creator><creator>Bouzgarrou, Sonia</creator><creator>Mahmood, Qasim</creator><creator>Mera, Abeer</creator><creator>Zaki, Zaki</creator><creator>Mostafa, Nasser</creator><creator>Alotaibi, Saad</creator><creator>Amin, Mohammed</creator><general>MDPI AG</general><general>MDPI</general><scope>AAYXX</scope><scope>CITATION</scope><scope>7SR</scope><scope>8FD</scope><scope>8FE</scope><scope>8FG</scope><scope>ABJCF</scope><scope>ABUWG</scope><scope>AFKRA</scope><scope>AZQEC</scope><scope>BENPR</scope><scope>BGLVJ</scope><scope>CCPQU</scope><scope>D1I</scope><scope>DWQXO</scope><scope>HCIFZ</scope><scope>JG9</scope><scope>KB.</scope><scope>PDBOC</scope><scope>PIMPY</scope><scope>PQEST</scope><scope>PQQKQ</scope><scope>PQUKI</scope><scope>PRINS</scope><scope>7X8</scope><scope>5PM</scope><orcidid>https://orcid.org/0000-0003-4346-8976</orcidid><orcidid>https://orcid.org/0000-0001-7449-5876</orcidid><orcidid>https://orcid.org/0000-0002-8144-2067</orcidid></search><sort><creationdate>20220101</creationdate><title>Half Metallic Ferromagnetism and Transport Properties of Zinc Chalcogenides ZnX2Se4 (X = Ti, V, Cr) for Spintronic Applications</title><author>Al-Qhtani, Mohsen ; 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The structural stability, Curie temperature (Tc), spin polarization, half magnetic ferromagnetism and transport properties of ZnX2Se4 (X = Ti, V, Cr) chalcogenides for spintronic and thermoelectric applications are studied here by density functional theory (DFT). The highest value of Tc is perceived for ZnCr2Se4. The band structures in both spin channels confirmed half metallic ferromagnetic behavior, which is approved by integer magnetic moments (2, 3, 4) μB of Ti, V and Cr based spinels. The HM behavior is further measured by computing crystal field energy ΔEcrystal, exchange energies Δx(d), Δx (pd) and exchange constants (Noα and Noβ). The thermoelectric properties are addressed in terms of electrical conductivity, thermal conductivity, Seebeck coefficient and power factor in within a temperature range 0–400 K. 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| subjects | Chalcogenides Curie temperature Density functional theory Electrical resistivity Energy Ferromagnetism High temperature Magnetic moments Magnetic properties Magnetic semiconductors Polarization (spin alignment) Power factor Quantum computing Seebeck effect Single crystals Software Structural stability Thermal conductivity Thermoelectricity Titanium Transport properties Vanadium |
| title | Half Metallic Ferromagnetism and Transport Properties of Zinc Chalcogenides ZnX2Se4 (X = Ti, V, Cr) for Spintronic Applications |
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