Structure, electronic, magnetic and optical properties of cubic Hf1-x(TM)xO2 (X = 0, 0.25, TM = Mn, Fe, Co, Ni): A first principle investigation
In the present work the structural, electronic, optical and magnetic properties of pure cubic HfO2and 3d transition metal (Mn, Fe, Co, Ni) doped (Hf1-xTMxO2) alloys (x = 0.25%) have been investigated by Density Functional Theory (DFT) as implemented in the FP-LAPW (full-potential augmented plane wav...
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| description | In the present work the structural, electronic, optical and magnetic properties of pure cubic HfO2and 3d transition metal (Mn, Fe, Co, Ni) doped (Hf1-xTMxO2) alloys (x = 0.25%) have been investigated by Density Functional Theory (DFT) as implemented in the FP-LAPW (full-potential augmented plane wave plus local orbital's) method employing generalized gradient approximation (GGA) and TB-mBJ exchange correlation methods. The calculated results such as lattice parameters and band gap are in good agreement with available experimental results. The calculation indicates that Hf1-xTMxO2 with x = 0 is a symmetric band gap semi-conductor but as a result of 3d TM doping, the band structure changes dramatically, presenting the half-metallic nature for all Hf1-x(TM)xO2 (x = 0.25, TM = Mn, Fe, Co, Ni) with majority spin states (spin up) as metallic and minority spin states (spin down) as semi-conducting for TM = Mn, Fe, Co and for TM = Ni the majority spin states (spin up) as semi-conducting and minority spin states (spin down) as metallic. The main contributions to the magnetic moment are mainly from the doped transition metals,TM = Mn, Fe, Co and Ni atoms with partial moments of 3.67 μB, 4.08 μB, 2.36 μB and 2.16 μB, respectively. From the charge density contour plots it was found that Hf0.75TM0.25O2 compounds have merged ionic and covalent character for the Hf–O and TM–O bonds. Further we have also explored the optical properties like reflectivity, index of refraction, energy loss, optical spectrum (absorption spectrum) corresponding to the imaginary part of dielectric function in the range 0–30 eV.
•All the 3d TM doped (Hf1-xTMxO2) alloys are found to have half-metallic nature.•These alloys are found to have a nice value of total magnetic moment.•The magnetic moment mainly comes from the transition metals i.e., Mn, Fe, Co and Ni.•These materials may find great application for spintronic and optical devices. |
| doi_str_mv | 10.1016/j.jallcom.2019.03.361 |
| format | Article |
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•All the 3d TM doped (Hf1-xTMxO2) alloys are found to have half-metallic nature.•These alloys are found to have a nice value of total magnetic moment.•The magnetic moment mainly comes from the transition metals i.e., Mn, Fe, Co and Ni.•These materials may find great application for spintronic and optical devices.</description><identifier>ISSN: 0925-8388</identifier><identifier>EISSN: 1873-4669</identifier><identifier>DOI: 10.1016/j.jallcom.2019.03.361</identifier><language>eng</language><publisher>Lausanne: Elsevier B.V</publisher><subject>Absorption spectra ; Approximation ; Band gap ; Charge density ; Cobalt ; Conduction ; Conductors ; Density functional theory ; DFT ; Electronic structure ; Energy dissipation ; Energy gap ; First principles ; Hafnium oxide ; Iron ; Lattice parameters ; Magnetic moments ; Magnetic properties ; Magnetism ; Manganese ; Mathematical analysis ; Nickel ; Optical properties ; Plane waves ; Refractivity ; Spintronics ; Transition metals</subject><ispartof>Journal of alloys and compounds, 2019-06, Vol.791, p.983-993</ispartof><rights>2019 Elsevier B.V.</rights><rights>Copyright Elsevier BV Jun 30, 2019</rights><lds50>peer_reviewed</lds50><woscitedreferencessubscribed>false</woscitedreferencessubscribed><citedby>FETCH-LOGICAL-c252t-73dde295cd8a18b900c6a6afe8da6062ab6fa5586366ccf7b097576b531f6803</citedby><cites>FETCH-LOGICAL-c252t-73dde295cd8a18b900c6a6afe8da6062ab6fa5586366ccf7b097576b531f6803</cites><orcidid>0000-0001-7888-0018</orcidid></display><links><openurl>$$Topenurl_article</openurl><openurlfulltext>$$Topenurlfull_article</openurlfulltext><thumbnail>$$Tsyndetics_thumb_exl</thumbnail><linktohtml>$$Uhttps://www.sciencedirect.com/science/article/pii/S0925838819312058$$EHTML$$P50$$Gelsevier$$H</linktohtml><link.rule.ids>314,776,780,3537,27901,27902,65534</link.rule.ids></links><search><creatorcontrib>Sharma, Ramesh</creatorcontrib><creatorcontrib>Dar, Sajad Ahmad</creatorcontrib><creatorcontrib>Mishra, Abhishek Kumar</creatorcontrib><title>Structure, electronic, magnetic and optical properties of cubic Hf1-x(TM)xO2 (X = 0, 0.25, TM = Mn, Fe, Co, Ni): A first principle investigation</title><title>Journal of alloys and compounds</title><description>In the present work the structural, electronic, optical and magnetic properties of pure cubic HfO2and 3d transition metal (Mn, Fe, Co, Ni) doped (Hf1-xTMxO2) alloys (x = 0.25%) have been investigated by Density Functional Theory (DFT) as implemented in the FP-LAPW (full-potential augmented plane wave plus local orbital's) method employing generalized gradient approximation (GGA) and TB-mBJ exchange correlation methods. The calculated results such as lattice parameters and band gap are in good agreement with available experimental results. The calculation indicates that Hf1-xTMxO2 with x = 0 is a symmetric band gap semi-conductor but as a result of 3d TM doping, the band structure changes dramatically, presenting the half-metallic nature for all Hf1-x(TM)xO2 (x = 0.25, TM = Mn, Fe, Co, Ni) with majority spin states (spin up) as metallic and minority spin states (spin down) as semi-conducting for TM = Mn, Fe, Co and for TM = Ni the majority spin states (spin up) as semi-conducting and minority spin states (spin down) as metallic. The main contributions to the magnetic moment are mainly from the doped transition metals,TM = Mn, Fe, Co and Ni atoms with partial moments of 3.67 μB, 4.08 μB, 2.36 μB and 2.16 μB, respectively. From the charge density contour plots it was found that Hf0.75TM0.25O2 compounds have merged ionic and covalent character for the Hf–O and TM–O bonds. Further we have also explored the optical properties like reflectivity, index of refraction, energy loss, optical spectrum (absorption spectrum) corresponding to the imaginary part of dielectric function in the range 0–30 eV.
•All the 3d TM doped (Hf1-xTMxO2) alloys are found to have half-metallic nature.•These alloys are found to have a nice value of total magnetic moment.•The magnetic moment mainly comes from the transition metals i.e., Mn, Fe, Co and Ni.•These materials may find great application for spintronic and optical devices.</description><subject>Absorption spectra</subject><subject>Approximation</subject><subject>Band gap</subject><subject>Charge density</subject><subject>Cobalt</subject><subject>Conduction</subject><subject>Conductors</subject><subject>Density functional theory</subject><subject>DFT</subject><subject>Electronic structure</subject><subject>Energy dissipation</subject><subject>Energy gap</subject><subject>First principles</subject><subject>Hafnium oxide</subject><subject>Iron</subject><subject>Lattice parameters</subject><subject>Magnetic moments</subject><subject>Magnetic properties</subject><subject>Magnetism</subject><subject>Manganese</subject><subject>Mathematical analysis</subject><subject>Nickel</subject><subject>Optical properties</subject><subject>Plane waves</subject><subject>Refractivity</subject><subject>Spintronics</subject><subject>Transition metals</subject><issn>0925-8388</issn><issn>1873-4669</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2019</creationdate><recordtype>article</recordtype><recordid>eNqFUd1KHDEUDlLBrfYRCgFvFGam-TGZjFBElloLbr3oXvQuZDKJZJhN1iQjeudj-BZ9pz5JI7v3vQgnnHw_OecD4DNGDUaYfxmbUU2TDpuGINw1iDaU4wOwwKKl9QXn3QewQB1htaBCHIGPKY0IFSTFC_D2K8dZ5zmaCprJ6ByDd7qCG_XgTXYaKj_AsC03NcFtDFsTszMJBgv13Jf3W4vr57P16vz5nsCz339f_3wtB1UQNYRVcL3ad1a-gjfFZBkq-NOdX8JraF1MuYg6r912MtD5J5Oye1DZBX8CDq2akvm0r8dgffNtvbyt7-6__1he39WaMJLrlg6DIR3Tg1BY9B1CmiuurBGD4ogT1XOrGBOccq61bXvUtazlPaPYcoHoMTjdyZbZHudiL8cwR18cJSGkK7ROsIJiO5SOIaVorCy_3qj4IjGS7xnIUe4zkO8ZSERlyaDwrnY8UyZ4cibKpJ3x2gwull3LIbj_KPwDui6URA</recordid><startdate>20190630</startdate><enddate>20190630</enddate><creator>Sharma, Ramesh</creator><creator>Dar, Sajad Ahmad</creator><creator>Mishra, Abhishek Kumar</creator><general>Elsevier B.V</general><general>Elsevier BV</general><scope>AAYXX</scope><scope>CITATION</scope><scope>8BQ</scope><scope>8FD</scope><scope>JG9</scope><orcidid>https://orcid.org/0000-0001-7888-0018</orcidid></search><sort><creationdate>20190630</creationdate><title>Structure, electronic, magnetic and optical properties of cubic Hf1-x(TM)xO2 (X = 0, 0.25, TM = Mn, Fe, Co, Ni): A first principle investigation</title><author>Sharma, Ramesh ; Dar, Sajad Ahmad ; Mishra, Abhishek Kumar</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-c252t-73dde295cd8a18b900c6a6afe8da6062ab6fa5586366ccf7b097576b531f6803</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2019</creationdate><topic>Absorption spectra</topic><topic>Approximation</topic><topic>Band gap</topic><topic>Charge density</topic><topic>Cobalt</topic><topic>Conduction</topic><topic>Conductors</topic><topic>Density functional theory</topic><topic>DFT</topic><topic>Electronic structure</topic><topic>Energy dissipation</topic><topic>Energy gap</topic><topic>First principles</topic><topic>Hafnium oxide</topic><topic>Iron</topic><topic>Lattice parameters</topic><topic>Magnetic moments</topic><topic>Magnetic properties</topic><topic>Magnetism</topic><topic>Manganese</topic><topic>Mathematical analysis</topic><topic>Nickel</topic><topic>Optical properties</topic><topic>Plane waves</topic><topic>Refractivity</topic><topic>Spintronics</topic><topic>Transition metals</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Sharma, Ramesh</creatorcontrib><creatorcontrib>Dar, Sajad Ahmad</creatorcontrib><creatorcontrib>Mishra, Abhishek Kumar</creatorcontrib><collection>CrossRef</collection><collection>METADEX</collection><collection>Technology Research Database</collection><collection>Materials Research Database</collection><jtitle>Journal of alloys and compounds</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Sharma, Ramesh</au><au>Dar, Sajad Ahmad</au><au>Mishra, Abhishek Kumar</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>Structure, electronic, magnetic and optical properties of cubic Hf1-x(TM)xO2 (X = 0, 0.25, TM = Mn, Fe, Co, Ni): A first principle investigation</atitle><jtitle>Journal of alloys and compounds</jtitle><date>2019-06-30</date><risdate>2019</risdate><volume>791</volume><spage>983</spage><epage>993</epage><pages>983-993</pages><issn>0925-8388</issn><eissn>1873-4669</eissn><abstract>In the present work the structural, electronic, optical and magnetic properties of pure cubic HfO2and 3d transition metal (Mn, Fe, Co, Ni) doped (Hf1-xTMxO2) alloys (x = 0.25%) have been investigated by Density Functional Theory (DFT) as implemented in the FP-LAPW (full-potential augmented plane wave plus local orbital's) method employing generalized gradient approximation (GGA) and TB-mBJ exchange correlation methods. The calculated results such as lattice parameters and band gap are in good agreement with available experimental results. The calculation indicates that Hf1-xTMxO2 with x = 0 is a symmetric band gap semi-conductor but as a result of 3d TM doping, the band structure changes dramatically, presenting the half-metallic nature for all Hf1-x(TM)xO2 (x = 0.25, TM = Mn, Fe, Co, Ni) with majority spin states (spin up) as metallic and minority spin states (spin down) as semi-conducting for TM = Mn, Fe, Co and for TM = Ni the majority spin states (spin up) as semi-conducting and minority spin states (spin down) as metallic. The main contributions to the magnetic moment are mainly from the doped transition metals,TM = Mn, Fe, Co and Ni atoms with partial moments of 3.67 μB, 4.08 μB, 2.36 μB and 2.16 μB, respectively. From the charge density contour plots it was found that Hf0.75TM0.25O2 compounds have merged ionic and covalent character for the Hf–O and TM–O bonds. Further we have also explored the optical properties like reflectivity, index of refraction, energy loss, optical spectrum (absorption spectrum) corresponding to the imaginary part of dielectric function in the range 0–30 eV.
•All the 3d TM doped (Hf1-xTMxO2) alloys are found to have half-metallic nature.•These alloys are found to have a nice value of total magnetic moment.•The magnetic moment mainly comes from the transition metals i.e., Mn, Fe, Co and Ni.•These materials may find great application for spintronic and optical devices.</abstract><cop>Lausanne</cop><pub>Elsevier B.V</pub><doi>10.1016/j.jallcom.2019.03.361</doi><tpages>11</tpages><orcidid>https://orcid.org/0000-0001-7888-0018</orcidid></addata></record> |
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| subjects | Absorption spectra Approximation Band gap Charge density Cobalt Conduction Conductors Density functional theory DFT Electronic structure Energy dissipation Energy gap First principles Hafnium oxide Iron Lattice parameters Magnetic moments Magnetic properties Magnetism Manganese Mathematical analysis Nickel Optical properties Plane waves Refractivity Spintronics Transition metals |
| title | Structure, electronic, magnetic and optical properties of cubic Hf1-x(TM)xO2 (X = 0, 0.25, TM = Mn, Fe, Co, Ni): A first principle investigation |
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