A first-principles study of stabilities, magnetic, electronic, elastic and transport properties of the metal borides TM

This work addresses the physical properties of the highly correlated electron systems; transition metal borides TM2B (TM = Mn, Fe, Co and Ni) and provides a solid foundation for resolving the longstanding debate concerning the stable magnetic phase of Mn2B. The generalized gradient approximation alo...
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Autor*in:	Hussain, Ronaq [verfasserIn] Ali, Zahid [verfasserIn] Murad, Murad [verfasserIn] T Alharbi, Yasser [verfasserIn] A. Alderhami, Suliman [verfasserIn] Almanqur, Laila [verfasserIn]

Format:	E-Artikel
Sprache:	Englisch

Erschienen:	2023

Schlagwörter:	Structural properties Density functional theory Electronic band profile Magnetic properties Thermoelectric properties Elastic properties

Übergeordnetes Werk:	Enthalten in: Physica / B - Amsterdam : Elsevier, 1988, 666
Übergeordnetes Werk:	volume:666

DOI / URN:	10.1016/j.physb.2023.415145

Katalog-ID:	ELV062114948

Internformat


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245	1	0	\|a A first-principles study of stabilities, magnetic, electronic, elastic and transport properties of the metal borides TM
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520			\|a This work addresses the physical properties of the highly correlated electron systems; transition metal borides TM2B (TM = Mn, Fe, Co and Ni) and provides a solid foundation for resolving the longstanding debate concerning the stable magnetic phase of Mn2B. The generalized gradient approximation along with Hubbard U (GGA + U) approach handling the high correlated electron systems; a valuable insight into this article has been utilized in the domain of Density Functional Theory. The calculated lattice parameters are found consistent with the experiments. The optimization energies in different magnetic phases and magnetic susceptibilities reveal that Mn2B is antiferromagnetic (AFM) in nature. The replacement of the TM in these intermetallics; transform the AFM behavior of Mn2B in to ferromagnetic (Fe2B and Co2B) and then paramagnetic (Ni2B), respectively. Electronic properties, electrical resistivities and thermal electronic conductivities of these compounds confirm their metallic nature. The investigated elastic properties demonstrate the stability and show that Fe2B is harder and brittle among this series while the rest compounds are ductile. All these intermetallics are incompressible and possess high melting temperatures. Based on the above properties, it is expected that these compounds could be used in high temperature technology like furnaces, reactors, aerospace and other high temperature processing equipments.
650		4	\|a Structural properties
650		4	\|a Density functional theory
650		4	\|a Electronic band profile
650		4	\|a Magnetic properties
650		4	\|a Thermoelectric properties
650		4	\|a Elastic properties
700	1		\|a Ali, Zahid \|e verfasserin \|0 (orcid)0000-0002-0217-8537 \|4 aut
700	1		\|a Murad, Murad \|e verfasserin \|4 aut
700	1		\|a T Alharbi, Yasser \|e verfasserin \|4 aut
700	1		\|a A. Alderhami, Suliman \|e verfasserin \|4 aut
700	1		\|a Almanqur, Laila \|e verfasserin \|4 aut
773	0	8	\|i Enthalten in \|t Physica / B \|d Amsterdam : Elsevier, 1988 \|g 666 \|h Online-Ressource \|w (DE-627)266015093 \|w (DE-600)1466579-7 \|w (DE-576)074959840 \|x 1873-2135 \|7 nnns
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Indexfelder

author_variant	r h rh z a za m m mm a y t ay ayt a s a as asa l a la
matchkey_str	article:18732135:2023----::frtrnilstdosaiiisantclcrnclsiadrnprpo
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publishDate	2023
allfields	10.1016/j.physb.2023.415145 doi (DE-627)ELV062114948 (ELSEVIER)S0921-4526(23)00512-4 DE-627 ger DE-627 rda eng 530 VZ 33.60 bkl 51.00 bkl Hussain, Ronaq verfasserin aut A first-principles study of stabilities, magnetic, electronic, elastic and transport properties of the metal borides TM 2023 nicht spezifiziert zzz rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier This work addresses the physical properties of the highly correlated electron systems; transition metal borides TM2B (TM = Mn, Fe, Co and Ni) and provides a solid foundation for resolving the longstanding debate concerning the stable magnetic phase of Mn2B. The generalized gradient approximation along with Hubbard U (GGA + U) approach handling the high correlated electron systems; a valuable insight into this article has been utilized in the domain of Density Functional Theory. The calculated lattice parameters are found consistent with the experiments. The optimization energies in different magnetic phases and magnetic susceptibilities reveal that Mn2B is antiferromagnetic (AFM) in nature. The replacement of the TM in these intermetallics; transform the AFM behavior of Mn2B in to ferromagnetic (Fe2B and Co2B) and then paramagnetic (Ni2B), respectively. Electronic properties, electrical resistivities and thermal electronic conductivities of these compounds confirm their metallic nature. The investigated elastic properties demonstrate the stability and show that Fe2B is harder and brittle among this series while the rest compounds are ductile. All these intermetallics are incompressible and possess high melting temperatures. Based on the above properties, it is expected that these compounds could be used in high temperature technology like furnaces, reactors, aerospace and other high temperature processing equipments. Structural properties Density functional theory Electronic band profile Magnetic properties Thermoelectric properties Elastic properties Ali, Zahid verfasserin (orcid)0000-0002-0217-8537 aut Murad, Murad verfasserin aut T Alharbi, Yasser verfasserin aut A. Alderhami, Suliman verfasserin aut Almanqur, Laila verfasserin aut Enthalten in Physica / B Amsterdam : Elsevier, 1988 666 Online-Ressource (DE-627)266015093 (DE-600)1466579-7 (DE-576)074959840 1873-2135 nnns volume:666 GBV_USEFLAG_U GBV_ELV SYSFLAG_U GBV_ILN_20 GBV_ILN_22 GBV_ILN_23 GBV_ILN_24 GBV_ILN_31 GBV_ILN_32 GBV_ILN_40 GBV_ILN_60 GBV_ILN_62 GBV_ILN_65 GBV_ILN_69 GBV_ILN_70 GBV_ILN_73 GBV_ILN_74 GBV_ILN_90 GBV_ILN_95 GBV_ILN_100 GBV_ILN_101 GBV_ILN_105 GBV_ILN_110 GBV_ILN_150 GBV_ILN_151 GBV_ILN_187 GBV_ILN_213 GBV_ILN_224 GBV_ILN_230 GBV_ILN_370 GBV_ILN_602 GBV_ILN_702 GBV_ILN_2001 GBV_ILN_2003 GBV_ILN_2004 GBV_ILN_2005 GBV_ILN_2007 GBV_ILN_2008 GBV_ILN_2009 GBV_ILN_2010 GBV_ILN_2011 GBV_ILN_2014 GBV_ILN_2015 GBV_ILN_2020 GBV_ILN_2021 GBV_ILN_2025 GBV_ILN_2026 GBV_ILN_2027 GBV_ILN_2034 GBV_ILN_2044 GBV_ILN_2048 GBV_ILN_2049 GBV_ILN_2050 GBV_ILN_2055 GBV_ILN_2056 GBV_ILN_2059 GBV_ILN_2061 GBV_ILN_2064 GBV_ILN_2088 GBV_ILN_2106 GBV_ILN_2110 GBV_ILN_2111 GBV_ILN_2112 GBV_ILN_2122 GBV_ILN_2129 GBV_ILN_2143 GBV_ILN_2152 GBV_ILN_2153 GBV_ILN_2190 GBV_ILN_2232 GBV_ILN_2336 GBV_ILN_2470 GBV_ILN_2507 GBV_ILN_4035 GBV_ILN_4037 GBV_ILN_4112 GBV_ILN_4125 GBV_ILN_4242 GBV_ILN_4249 GBV_ILN_4251 GBV_ILN_4305 GBV_ILN_4306 GBV_ILN_4307 GBV_ILN_4313 GBV_ILN_4322 GBV_ILN_4323 GBV_ILN_4324 GBV_ILN_4325 GBV_ILN_4326 GBV_ILN_4333 GBV_ILN_4334 GBV_ILN_4338 GBV_ILN_4393 GBV_ILN_4700 33.60 Kondensierte Materie: Allgemeines VZ 51.00 Werkstoffkunde: Allgemeines VZ AR 666
spelling	10.1016/j.physb.2023.415145 doi (DE-627)ELV062114948 (ELSEVIER)S0921-4526(23)00512-4 DE-627 ger DE-627 rda eng 530 VZ 33.60 bkl 51.00 bkl Hussain, Ronaq verfasserin aut A first-principles study of stabilities, magnetic, electronic, elastic and transport properties of the metal borides TM 2023 nicht spezifiziert zzz rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier This work addresses the physical properties of the highly correlated electron systems; transition metal borides TM2B (TM = Mn, Fe, Co and Ni) and provides a solid foundation for resolving the longstanding debate concerning the stable magnetic phase of Mn2B. The generalized gradient approximation along with Hubbard U (GGA + U) approach handling the high correlated electron systems; a valuable insight into this article has been utilized in the domain of Density Functional Theory. The calculated lattice parameters are found consistent with the experiments. The optimization energies in different magnetic phases and magnetic susceptibilities reveal that Mn2B is antiferromagnetic (AFM) in nature. The replacement of the TM in these intermetallics; transform the AFM behavior of Mn2B in to ferromagnetic (Fe2B and Co2B) and then paramagnetic (Ni2B), respectively. Electronic properties, electrical resistivities and thermal electronic conductivities of these compounds confirm their metallic nature. The investigated elastic properties demonstrate the stability and show that Fe2B is harder and brittle among this series while the rest compounds are ductile. All these intermetallics are incompressible and possess high melting temperatures. Based on the above properties, it is expected that these compounds could be used in high temperature technology like furnaces, reactors, aerospace and other high temperature processing equipments. Structural properties Density functional theory Electronic band profile Magnetic properties Thermoelectric properties Elastic properties Ali, Zahid verfasserin (orcid)0000-0002-0217-8537 aut Murad, Murad verfasserin aut T Alharbi, Yasser verfasserin aut A. Alderhami, Suliman verfasserin aut Almanqur, Laila verfasserin aut Enthalten in Physica / B Amsterdam : Elsevier, 1988 666 Online-Ressource (DE-627)266015093 (DE-600)1466579-7 (DE-576)074959840 1873-2135 nnns volume:666 GBV_USEFLAG_U GBV_ELV SYSFLAG_U GBV_ILN_20 GBV_ILN_22 GBV_ILN_23 GBV_ILN_24 GBV_ILN_31 GBV_ILN_32 GBV_ILN_40 GBV_ILN_60 GBV_ILN_62 GBV_ILN_65 GBV_ILN_69 GBV_ILN_70 GBV_ILN_73 GBV_ILN_74 GBV_ILN_90 GBV_ILN_95 GBV_ILN_100 GBV_ILN_101 GBV_ILN_105 GBV_ILN_110 GBV_ILN_150 GBV_ILN_151 GBV_ILN_187 GBV_ILN_213 GBV_ILN_224 GBV_ILN_230 GBV_ILN_370 GBV_ILN_602 GBV_ILN_702 GBV_ILN_2001 GBV_ILN_2003 GBV_ILN_2004 GBV_ILN_2005 GBV_ILN_2007 GBV_ILN_2008 GBV_ILN_2009 GBV_ILN_2010 GBV_ILN_2011 GBV_ILN_2014 GBV_ILN_2015 GBV_ILN_2020 GBV_ILN_2021 GBV_ILN_2025 GBV_ILN_2026 GBV_ILN_2027 GBV_ILN_2034 GBV_ILN_2044 GBV_ILN_2048 GBV_ILN_2049 GBV_ILN_2050 GBV_ILN_2055 GBV_ILN_2056 GBV_ILN_2059 GBV_ILN_2061 GBV_ILN_2064 GBV_ILN_2088 GBV_ILN_2106 GBV_ILN_2110 GBV_ILN_2111 GBV_ILN_2112 GBV_ILN_2122 GBV_ILN_2129 GBV_ILN_2143 GBV_ILN_2152 GBV_ILN_2153 GBV_ILN_2190 GBV_ILN_2232 GBV_ILN_2336 GBV_ILN_2470 GBV_ILN_2507 GBV_ILN_4035 GBV_ILN_4037 GBV_ILN_4112 GBV_ILN_4125 GBV_ILN_4242 GBV_ILN_4249 GBV_ILN_4251 GBV_ILN_4305 GBV_ILN_4306 GBV_ILN_4307 GBV_ILN_4313 GBV_ILN_4322 GBV_ILN_4323 GBV_ILN_4324 GBV_ILN_4325 GBV_ILN_4326 GBV_ILN_4333 GBV_ILN_4334 GBV_ILN_4338 GBV_ILN_4393 GBV_ILN_4700 33.60 Kondensierte Materie: Allgemeines VZ 51.00 Werkstoffkunde: Allgemeines VZ AR 666
allfields_unstemmed	10.1016/j.physb.2023.415145 doi (DE-627)ELV062114948 (ELSEVIER)S0921-4526(23)00512-4 DE-627 ger DE-627 rda eng 530 VZ 33.60 bkl 51.00 bkl Hussain, Ronaq verfasserin aut A first-principles study of stabilities, magnetic, electronic, elastic and transport properties of the metal borides TM 2023 nicht spezifiziert zzz rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier This work addresses the physical properties of the highly correlated electron systems; transition metal borides TM2B (TM = Mn, Fe, Co and Ni) and provides a solid foundation for resolving the longstanding debate concerning the stable magnetic phase of Mn2B. The generalized gradient approximation along with Hubbard U (GGA + U) approach handling the high correlated electron systems; a valuable insight into this article has been utilized in the domain of Density Functional Theory. The calculated lattice parameters are found consistent with the experiments. The optimization energies in different magnetic phases and magnetic susceptibilities reveal that Mn2B is antiferromagnetic (AFM) in nature. The replacement of the TM in these intermetallics; transform the AFM behavior of Mn2B in to ferromagnetic (Fe2B and Co2B) and then paramagnetic (Ni2B), respectively. Electronic properties, electrical resistivities and thermal electronic conductivities of these compounds confirm their metallic nature. The investigated elastic properties demonstrate the stability and show that Fe2B is harder and brittle among this series while the rest compounds are ductile. All these intermetallics are incompressible and possess high melting temperatures. Based on the above properties, it is expected that these compounds could be used in high temperature technology like furnaces, reactors, aerospace and other high temperature processing equipments. Structural properties Density functional theory Electronic band profile Magnetic properties Thermoelectric properties Elastic properties Ali, Zahid verfasserin (orcid)0000-0002-0217-8537 aut Murad, Murad verfasserin aut T Alharbi, Yasser verfasserin aut A. Alderhami, Suliman verfasserin aut Almanqur, Laila verfasserin aut Enthalten in Physica / B Amsterdam : Elsevier, 1988 666 Online-Ressource (DE-627)266015093 (DE-600)1466579-7 (DE-576)074959840 1873-2135 nnns volume:666 GBV_USEFLAG_U GBV_ELV SYSFLAG_U GBV_ILN_20 GBV_ILN_22 GBV_ILN_23 GBV_ILN_24 GBV_ILN_31 GBV_ILN_32 GBV_ILN_40 GBV_ILN_60 GBV_ILN_62 GBV_ILN_65 GBV_ILN_69 GBV_ILN_70 GBV_ILN_73 GBV_ILN_74 GBV_ILN_90 GBV_ILN_95 GBV_ILN_100 GBV_ILN_101 GBV_ILN_105 GBV_ILN_110 GBV_ILN_150 GBV_ILN_151 GBV_ILN_187 GBV_ILN_213 GBV_ILN_224 GBV_ILN_230 GBV_ILN_370 GBV_ILN_602 GBV_ILN_702 GBV_ILN_2001 GBV_ILN_2003 GBV_ILN_2004 GBV_ILN_2005 GBV_ILN_2007 GBV_ILN_2008 GBV_ILN_2009 GBV_ILN_2010 GBV_ILN_2011 GBV_ILN_2014 GBV_ILN_2015 GBV_ILN_2020 GBV_ILN_2021 GBV_ILN_2025 GBV_ILN_2026 GBV_ILN_2027 GBV_ILN_2034 GBV_ILN_2044 GBV_ILN_2048 GBV_ILN_2049 GBV_ILN_2050 GBV_ILN_2055 GBV_ILN_2056 GBV_ILN_2059 GBV_ILN_2061 GBV_ILN_2064 GBV_ILN_2088 GBV_ILN_2106 GBV_ILN_2110 GBV_ILN_2111 GBV_ILN_2112 GBV_ILN_2122 GBV_ILN_2129 GBV_ILN_2143 GBV_ILN_2152 GBV_ILN_2153 GBV_ILN_2190 GBV_ILN_2232 GBV_ILN_2336 GBV_ILN_2470 GBV_ILN_2507 GBV_ILN_4035 GBV_ILN_4037 GBV_ILN_4112 GBV_ILN_4125 GBV_ILN_4242 GBV_ILN_4249 GBV_ILN_4251 GBV_ILN_4305 GBV_ILN_4306 GBV_ILN_4307 GBV_ILN_4313 GBV_ILN_4322 GBV_ILN_4323 GBV_ILN_4324 GBV_ILN_4325 GBV_ILN_4326 GBV_ILN_4333 GBV_ILN_4334 GBV_ILN_4338 GBV_ILN_4393 GBV_ILN_4700 33.60 Kondensierte Materie: Allgemeines VZ 51.00 Werkstoffkunde: Allgemeines VZ AR 666
allfieldsGer	10.1016/j.physb.2023.415145 doi (DE-627)ELV062114948 (ELSEVIER)S0921-4526(23)00512-4 DE-627 ger DE-627 rda eng 530 VZ 33.60 bkl 51.00 bkl Hussain, Ronaq verfasserin aut A first-principles study of stabilities, magnetic, electronic, elastic and transport properties of the metal borides TM 2023 nicht spezifiziert zzz rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier This work addresses the physical properties of the highly correlated electron systems; transition metal borides TM2B (TM = Mn, Fe, Co and Ni) and provides a solid foundation for resolving the longstanding debate concerning the stable magnetic phase of Mn2B. The generalized gradient approximation along with Hubbard U (GGA + U) approach handling the high correlated electron systems; a valuable insight into this article has been utilized in the domain of Density Functional Theory. The calculated lattice parameters are found consistent with the experiments. The optimization energies in different magnetic phases and magnetic susceptibilities reveal that Mn2B is antiferromagnetic (AFM) in nature. The replacement of the TM in these intermetallics; transform the AFM behavior of Mn2B in to ferromagnetic (Fe2B and Co2B) and then paramagnetic (Ni2B), respectively. Electronic properties, electrical resistivities and thermal electronic conductivities of these compounds confirm their metallic nature. The investigated elastic properties demonstrate the stability and show that Fe2B is harder and brittle among this series while the rest compounds are ductile. All these intermetallics are incompressible and possess high melting temperatures. Based on the above properties, it is expected that these compounds could be used in high temperature technology like furnaces, reactors, aerospace and other high temperature processing equipments. Structural properties Density functional theory Electronic band profile Magnetic properties Thermoelectric properties Elastic properties Ali, Zahid verfasserin (orcid)0000-0002-0217-8537 aut Murad, Murad verfasserin aut T Alharbi, Yasser verfasserin aut A. Alderhami, Suliman verfasserin aut Almanqur, Laila verfasserin aut Enthalten in Physica / B Amsterdam : Elsevier, 1988 666 Online-Ressource (DE-627)266015093 (DE-600)1466579-7 (DE-576)074959840 1873-2135 nnns volume:666 GBV_USEFLAG_U GBV_ELV SYSFLAG_U GBV_ILN_20 GBV_ILN_22 GBV_ILN_23 GBV_ILN_24 GBV_ILN_31 GBV_ILN_32 GBV_ILN_40 GBV_ILN_60 GBV_ILN_62 GBV_ILN_65 GBV_ILN_69 GBV_ILN_70 GBV_ILN_73 GBV_ILN_74 GBV_ILN_90 GBV_ILN_95 GBV_ILN_100 GBV_ILN_101 GBV_ILN_105 GBV_ILN_110 GBV_ILN_150 GBV_ILN_151 GBV_ILN_187 GBV_ILN_213 GBV_ILN_224 GBV_ILN_230 GBV_ILN_370 GBV_ILN_602 GBV_ILN_702 GBV_ILN_2001 GBV_ILN_2003 GBV_ILN_2004 GBV_ILN_2005 GBV_ILN_2007 GBV_ILN_2008 GBV_ILN_2009 GBV_ILN_2010 GBV_ILN_2011 GBV_ILN_2014 GBV_ILN_2015 GBV_ILN_2020 GBV_ILN_2021 GBV_ILN_2025 GBV_ILN_2026 GBV_ILN_2027 GBV_ILN_2034 GBV_ILN_2044 GBV_ILN_2048 GBV_ILN_2049 GBV_ILN_2050 GBV_ILN_2055 GBV_ILN_2056 GBV_ILN_2059 GBV_ILN_2061 GBV_ILN_2064 GBV_ILN_2088 GBV_ILN_2106 GBV_ILN_2110 GBV_ILN_2111 GBV_ILN_2112 GBV_ILN_2122 GBV_ILN_2129 GBV_ILN_2143 GBV_ILN_2152 GBV_ILN_2153 GBV_ILN_2190 GBV_ILN_2232 GBV_ILN_2336 GBV_ILN_2470 GBV_ILN_2507 GBV_ILN_4035 GBV_ILN_4037 GBV_ILN_4112 GBV_ILN_4125 GBV_ILN_4242 GBV_ILN_4249 GBV_ILN_4251 GBV_ILN_4305 GBV_ILN_4306 GBV_ILN_4307 GBV_ILN_4313 GBV_ILN_4322 GBV_ILN_4323 GBV_ILN_4324 GBV_ILN_4325 GBV_ILN_4326 GBV_ILN_4333 GBV_ILN_4334 GBV_ILN_4338 GBV_ILN_4393 GBV_ILN_4700 33.60 Kondensierte Materie: Allgemeines VZ 51.00 Werkstoffkunde: Allgemeines VZ AR 666
allfieldsSound	10.1016/j.physb.2023.415145 doi (DE-627)ELV062114948 (ELSEVIER)S0921-4526(23)00512-4 DE-627 ger DE-627 rda eng 530 VZ 33.60 bkl 51.00 bkl Hussain, Ronaq verfasserin aut A first-principles study of stabilities, magnetic, electronic, elastic and transport properties of the metal borides TM 2023 nicht spezifiziert zzz rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier This work addresses the physical properties of the highly correlated electron systems; transition metal borides TM2B (TM = Mn, Fe, Co and Ni) and provides a solid foundation for resolving the longstanding debate concerning the stable magnetic phase of Mn2B. The generalized gradient approximation along with Hubbard U (GGA + U) approach handling the high correlated electron systems; a valuable insight into this article has been utilized in the domain of Density Functional Theory. The calculated lattice parameters are found consistent with the experiments. The optimization energies in different magnetic phases and magnetic susceptibilities reveal that Mn2B is antiferromagnetic (AFM) in nature. The replacement of the TM in these intermetallics; transform the AFM behavior of Mn2B in to ferromagnetic (Fe2B and Co2B) and then paramagnetic (Ni2B), respectively. Electronic properties, electrical resistivities and thermal electronic conductivities of these compounds confirm their metallic nature. The investigated elastic properties demonstrate the stability and show that Fe2B is harder and brittle among this series while the rest compounds are ductile. All these intermetallics are incompressible and possess high melting temperatures. Based on the above properties, it is expected that these compounds could be used in high temperature technology like furnaces, reactors, aerospace and other high temperature processing equipments. Structural properties Density functional theory Electronic band profile Magnetic properties Thermoelectric properties Elastic properties Ali, Zahid verfasserin (orcid)0000-0002-0217-8537 aut Murad, Murad verfasserin aut T Alharbi, Yasser verfasserin aut A. Alderhami, Suliman verfasserin aut Almanqur, Laila verfasserin aut Enthalten in Physica / B Amsterdam : Elsevier, 1988 666 Online-Ressource (DE-627)266015093 (DE-600)1466579-7 (DE-576)074959840 1873-2135 nnns volume:666 GBV_USEFLAG_U GBV_ELV SYSFLAG_U GBV_ILN_20 GBV_ILN_22 GBV_ILN_23 GBV_ILN_24 GBV_ILN_31 GBV_ILN_32 GBV_ILN_40 GBV_ILN_60 GBV_ILN_62 GBV_ILN_65 GBV_ILN_69 GBV_ILN_70 GBV_ILN_73 GBV_ILN_74 GBV_ILN_90 GBV_ILN_95 GBV_ILN_100 GBV_ILN_101 GBV_ILN_105 GBV_ILN_110 GBV_ILN_150 GBV_ILN_151 GBV_ILN_187 GBV_ILN_213 GBV_ILN_224 GBV_ILN_230 GBV_ILN_370 GBV_ILN_602 GBV_ILN_702 GBV_ILN_2001 GBV_ILN_2003 GBV_ILN_2004 GBV_ILN_2005 GBV_ILN_2007 GBV_ILN_2008 GBV_ILN_2009 GBV_ILN_2010 GBV_ILN_2011 GBV_ILN_2014 GBV_ILN_2015 GBV_ILN_2020 GBV_ILN_2021 GBV_ILN_2025 GBV_ILN_2026 GBV_ILN_2027 GBV_ILN_2034 GBV_ILN_2044 GBV_ILN_2048 GBV_ILN_2049 GBV_ILN_2050 GBV_ILN_2055 GBV_ILN_2056 GBV_ILN_2059 GBV_ILN_2061 GBV_ILN_2064 GBV_ILN_2088 GBV_ILN_2106 GBV_ILN_2110 GBV_ILN_2111 GBV_ILN_2112 GBV_ILN_2122 GBV_ILN_2129 GBV_ILN_2143 GBV_ILN_2152 GBV_ILN_2153 GBV_ILN_2190 GBV_ILN_2232 GBV_ILN_2336 GBV_ILN_2470 GBV_ILN_2507 GBV_ILN_4035 GBV_ILN_4037 GBV_ILN_4112 GBV_ILN_4125 GBV_ILN_4242 GBV_ILN_4249 GBV_ILN_4251 GBV_ILN_4305 GBV_ILN_4306 GBV_ILN_4307 GBV_ILN_4313 GBV_ILN_4322 GBV_ILN_4323 GBV_ILN_4324 GBV_ILN_4325 GBV_ILN_4326 GBV_ILN_4333 GBV_ILN_4334 GBV_ILN_4338 GBV_ILN_4393 GBV_ILN_4700 33.60 Kondensierte Materie: Allgemeines VZ 51.00 Werkstoffkunde: Allgemeines VZ AR 666
language	English
source	Enthalten in Physica / B 666 volume:666
sourceStr	Enthalten in Physica / B 666 volume:666
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bklname	Kondensierte Materie: Allgemeines Werkstoffkunde: Allgemeines
institution	findex.gbv.de
topic_facet	Structural properties Density functional theory Electronic band profile Magnetic properties Thermoelectric properties Elastic properties
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container_title	Physica / B
authorswithroles_txt_mv	Hussain, Ronaq @@aut@@ Ali, Zahid @@aut@@ Murad, Murad @@aut@@ T Alharbi, Yasser @@aut@@ A. Alderhami, Suliman @@aut@@ Almanqur, Laila @@aut@@
publishDateDaySort_date	2023-01-01T00:00:00Z
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author	Hussain, Ronaq
spellingShingle	Hussain, Ronaq ddc 530 bkl 33.60 bkl 51.00 misc Structural properties misc Density functional theory misc Electronic band profile misc Magnetic properties misc Thermoelectric properties misc Elastic properties A first-principles study of stabilities, magnetic, electronic, elastic and transport properties of the metal borides TM
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topic_title	530 VZ 33.60 bkl 51.00 bkl A first-principles study of stabilities, magnetic, electronic, elastic and transport properties of the metal borides TM Structural properties Density functional theory Electronic band profile Magnetic properties Thermoelectric properties Elastic properties
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title	A first-principles study of stabilities, magnetic, electronic, elastic and transport properties of the metal borides TM
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title_full	A first-principles study of stabilities, magnetic, electronic, elastic and transport properties of the metal borides TM
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title_sort	a first-principles study of stabilities, magnetic, electronic, elastic and transport properties of the metal borides tm
title_auth	A first-principles study of stabilities, magnetic, electronic, elastic and transport properties of the metal borides TM
abstract	This work addresses the physical properties of the highly correlated electron systems; transition metal borides TM2B (TM = Mn, Fe, Co and Ni) and provides a solid foundation for resolving the longstanding debate concerning the stable magnetic phase of Mn2B. The generalized gradient approximation along with Hubbard U (GGA + U) approach handling the high correlated electron systems; a valuable insight into this article has been utilized in the domain of Density Functional Theory. The calculated lattice parameters are found consistent with the experiments. The optimization energies in different magnetic phases and magnetic susceptibilities reveal that Mn2B is antiferromagnetic (AFM) in nature. The replacement of the TM in these intermetallics; transform the AFM behavior of Mn2B in to ferromagnetic (Fe2B and Co2B) and then paramagnetic (Ni2B), respectively. Electronic properties, electrical resistivities and thermal electronic conductivities of these compounds confirm their metallic nature. The investigated elastic properties demonstrate the stability and show that Fe2B is harder and brittle among this series while the rest compounds are ductile. All these intermetallics are incompressible and possess high melting temperatures. Based on the above properties, it is expected that these compounds could be used in high temperature technology like furnaces, reactors, aerospace and other high temperature processing equipments.
abstractGer	This work addresses the physical properties of the highly correlated electron systems; transition metal borides TM2B (TM = Mn, Fe, Co and Ni) and provides a solid foundation for resolving the longstanding debate concerning the stable magnetic phase of Mn2B. The generalized gradient approximation along with Hubbard U (GGA + U) approach handling the high correlated electron systems; a valuable insight into this article has been utilized in the domain of Density Functional Theory. The calculated lattice parameters are found consistent with the experiments. The optimization energies in different magnetic phases and magnetic susceptibilities reveal that Mn2B is antiferromagnetic (AFM) in nature. The replacement of the TM in these intermetallics; transform the AFM behavior of Mn2B in to ferromagnetic (Fe2B and Co2B) and then paramagnetic (Ni2B), respectively. Electronic properties, electrical resistivities and thermal electronic conductivities of these compounds confirm their metallic nature. The investigated elastic properties demonstrate the stability and show that Fe2B is harder and brittle among this series while the rest compounds are ductile. All these intermetallics are incompressible and possess high melting temperatures. Based on the above properties, it is expected that these compounds could be used in high temperature technology like furnaces, reactors, aerospace and other high temperature processing equipments.
abstract_unstemmed	This work addresses the physical properties of the highly correlated electron systems; transition metal borides TM2B (TM = Mn, Fe, Co and Ni) and provides a solid foundation for resolving the longstanding debate concerning the stable magnetic phase of Mn2B. The generalized gradient approximation along with Hubbard U (GGA + U) approach handling the high correlated electron systems; a valuable insight into this article has been utilized in the domain of Density Functional Theory. The calculated lattice parameters are found consistent with the experiments. The optimization energies in different magnetic phases and magnetic susceptibilities reveal that Mn2B is antiferromagnetic (AFM) in nature. The replacement of the TM in these intermetallics; transform the AFM behavior of Mn2B in to ferromagnetic (Fe2B and Co2B) and then paramagnetic (Ni2B), respectively. Electronic properties, electrical resistivities and thermal electronic conductivities of these compounds confirm their metallic nature. The investigated elastic properties demonstrate the stability and show that Fe2B is harder and brittle among this series while the rest compounds are ductile. All these intermetallics are incompressible and possess high melting temperatures. Based on the above properties, it is expected that these compounds could be used in high temperature technology like furnaces, reactors, aerospace and other high temperature processing equipments.
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title_short	A first-principles study of stabilities, magnetic, electronic, elastic and transport properties of the metal borides TM
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author2	Ali, Zahid Murad, Murad T Alharbi, Yasser A. Alderhami, Suliman Almanqur, Laila
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A first-principles study of stabilities, magnetic, electronic, elastic and transport properties of the metal borides TM

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