Electronic response of rare-earth magnetic-refrigeration compounds GdX2 (X = Fe and Co)
We present the Compton profiles (CPs) of rare-earth-transition metal compounds GdX2 (X = Fe and Co) using 740 GBq 137Cs Compton spectrometer. To compare the experimental momentum densities, we have also computed the CPs, electronic band structure, density of states (DOS) and Mulliken population (MP)...
Ausführliche Beschreibung
Gespeichert in:
| Autor*in: |
Bhatt, Samir [verfasserIn] |
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| Format: |
E-Artikel |
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| Sprache: |
Englisch |
| Erschienen: |
2018transfer abstract |
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| Schlagwörter: |
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| Umfang: |
7 |
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| Übergeordnetes Werk: |
Enthalten in: Towards circular plastics: Density and MFR prediction of PE with IR spectroscopic techniques - Bredács, M. ELSEVIER, 2023, Amsterdam |
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| Übergeordnetes Werk: |
volume:537 ; year:2018 ; day:15 ; month:05 ; pages:236-242 ; extent:7 |
| Links: |
|---|
| DOI / URN: |
10.1016/j.physb.2018.02.019 |
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| 520 | |a We present the Compton profiles (CPs) of rare-earth-transition metal compounds GdX2 (X = Fe and Co) using 740 GBq 137Cs Compton spectrometer. To compare the experimental momentum densities, we have also computed the CPs, electronic band structure, density of states (DOS) and Mulliken population (MP) using linear combination of atomic orbitals (LCAO) method. Local density and generalized gradient approximations within density functional theory (DFT) along with the hybridization of Hartree-Fock and DFT (B3LYP and PBE0) have been considered under the framework of LCAO scheme. It is seen that the LCAO-B3LYP based momentum densities give a better agreement with the experimental data for both the compounds. The energy bands and DOS for both the spin-up and spin-down states show metallic like character of the reported intermetallic compounds. The localization of 3d electrons of Co and Fe has also been discussed in terms of equally normalized CPs and MP data. Discussion on magnetization using LCAO method is also included. | ||
| 520 | |a We present the Compton profiles (CPs) of rare-earth-transition metal compounds GdX2 (X = Fe and Co) using 740 GBq 137Cs Compton spectrometer. To compare the experimental momentum densities, we have also computed the CPs, electronic band structure, density of states (DOS) and Mulliken population (MP) using linear combination of atomic orbitals (LCAO) method. Local density and generalized gradient approximations within density functional theory (DFT) along with the hybridization of Hartree-Fock and DFT (B3LYP and PBE0) have been considered under the framework of LCAO scheme. It is seen that the LCAO-B3LYP based momentum densities give a better agreement with the experimental data for both the compounds. The energy bands and DOS for both the spin-up and spin-down states show metallic like character of the reported intermetallic compounds. The localization of 3d electrons of Co and Fe has also been discussed in terms of equally normalized CPs and MP data. Discussion on magnetization using LCAO method is also included. | ||
| 650 | 7 | |a X-ray scattering |2 Elsevier | |
| 650 | 7 | |a Electronic structure |2 Elsevier | |
| 650 | 7 | |a Rare-earth transition metal compounds |2 Elsevier | |
| 650 | 7 | |a Density functional theory |2 Elsevier | |
| 700 | 1 | |a Ahuja, Ushma |4 oth | |
| 700 | 1 | |a Kumar, Kishor |4 oth | |
| 700 | 1 | |a Heda, N.L. |4 oth | |
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10.1016/j.physb.2018.02.019 doi GBV00000000000175A.pica (DE-627)ELV042457459 (ELSEVIER)S0921-4526(18)30127-3 DE-627 ger DE-627 rakwb eng 530 530 DE-600 540 VZ 51.30 bkl Bhatt, Samir verfasserin aut Electronic response of rare-earth magnetic-refrigeration compounds GdX2 (X = Fe and Co) 2018transfer abstract 7 nicht spezifiziert zzz rdacontent nicht spezifiziert z rdamedia nicht spezifiziert zu rdacarrier We present the Compton profiles (CPs) of rare-earth-transition metal compounds GdX2 (X = Fe and Co) using 740 GBq 137Cs Compton spectrometer. To compare the experimental momentum densities, we have also computed the CPs, electronic band structure, density of states (DOS) and Mulliken population (MP) using linear combination of atomic orbitals (LCAO) method. Local density and generalized gradient approximations within density functional theory (DFT) along with the hybridization of Hartree-Fock and DFT (B3LYP and PBE0) have been considered under the framework of LCAO scheme. It is seen that the LCAO-B3LYP based momentum densities give a better agreement with the experimental data for both the compounds. The energy bands and DOS for both the spin-up and spin-down states show metallic like character of the reported intermetallic compounds. The localization of 3d electrons of Co and Fe has also been discussed in terms of equally normalized CPs and MP data. Discussion on magnetization using LCAO method is also included. We present the Compton profiles (CPs) of rare-earth-transition metal compounds GdX2 (X = Fe and Co) using 740 GBq 137Cs Compton spectrometer. To compare the experimental momentum densities, we have also computed the CPs, electronic band structure, density of states (DOS) and Mulliken population (MP) using linear combination of atomic orbitals (LCAO) method. Local density and generalized gradient approximations within density functional theory (DFT) along with the hybridization of Hartree-Fock and DFT (B3LYP and PBE0) have been considered under the framework of LCAO scheme. It is seen that the LCAO-B3LYP based momentum densities give a better agreement with the experimental data for both the compounds. The energy bands and DOS for both the spin-up and spin-down states show metallic like character of the reported intermetallic compounds. The localization of 3d electrons of Co and Fe has also been discussed in terms of equally normalized CPs and MP data. Discussion on magnetization using LCAO method is also included. X-ray scattering Elsevier Electronic structure Elsevier Rare-earth transition metal compounds Elsevier Density functional theory Elsevier Ahuja, Ushma oth Kumar, Kishor oth Heda, N.L. oth Enthalten in Elsevier Bredács, M. ELSEVIER Towards circular plastics: Density and MFR prediction of PE with IR spectroscopic techniques 2023 Amsterdam (DE-627)ELV010517057 volume:537 year:2018 day:15 month:05 pages:236-242 extent:7 https://doi.org/10.1016/j.physb.2018.02.019 Volltext GBV_USEFLAG_U GBV_ELV SYSFLAG_U SSG-OLC-PHA GBV_ILN_203 GBV_ILN_227 GBV_ILN_2010 51.30 Werkstoffprüfung Werkstoffuntersuchung VZ AR 537 2018 15 0515 236-242 7 045F 530 |
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10.1016/j.physb.2018.02.019 doi GBV00000000000175A.pica (DE-627)ELV042457459 (ELSEVIER)S0921-4526(18)30127-3 DE-627 ger DE-627 rakwb eng 530 530 DE-600 540 VZ 51.30 bkl Bhatt, Samir verfasserin aut Electronic response of rare-earth magnetic-refrigeration compounds GdX2 (X = Fe and Co) 2018transfer abstract 7 nicht spezifiziert zzz rdacontent nicht spezifiziert z rdamedia nicht spezifiziert zu rdacarrier We present the Compton profiles (CPs) of rare-earth-transition metal compounds GdX2 (X = Fe and Co) using 740 GBq 137Cs Compton spectrometer. To compare the experimental momentum densities, we have also computed the CPs, electronic band structure, density of states (DOS) and Mulliken population (MP) using linear combination of atomic orbitals (LCAO) method. Local density and generalized gradient approximations within density functional theory (DFT) along with the hybridization of Hartree-Fock and DFT (B3LYP and PBE0) have been considered under the framework of LCAO scheme. It is seen that the LCAO-B3LYP based momentum densities give a better agreement with the experimental data for both the compounds. The energy bands and DOS for both the spin-up and spin-down states show metallic like character of the reported intermetallic compounds. The localization of 3d electrons of Co and Fe has also been discussed in terms of equally normalized CPs and MP data. Discussion on magnetization using LCAO method is also included. We present the Compton profiles (CPs) of rare-earth-transition metal compounds GdX2 (X = Fe and Co) using 740 GBq 137Cs Compton spectrometer. To compare the experimental momentum densities, we have also computed the CPs, electronic band structure, density of states (DOS) and Mulliken population (MP) using linear combination of atomic orbitals (LCAO) method. Local density and generalized gradient approximations within density functional theory (DFT) along with the hybridization of Hartree-Fock and DFT (B3LYP and PBE0) have been considered under the framework of LCAO scheme. It is seen that the LCAO-B3LYP based momentum densities give a better agreement with the experimental data for both the compounds. The energy bands and DOS for both the spin-up and spin-down states show metallic like character of the reported intermetallic compounds. The localization of 3d electrons of Co and Fe has also been discussed in terms of equally normalized CPs and MP data. Discussion on magnetization using LCAO method is also included. X-ray scattering Elsevier Electronic structure Elsevier Rare-earth transition metal compounds Elsevier Density functional theory Elsevier Ahuja, Ushma oth Kumar, Kishor oth Heda, N.L. oth Enthalten in Elsevier Bredács, M. ELSEVIER Towards circular plastics: Density and MFR prediction of PE with IR spectroscopic techniques 2023 Amsterdam (DE-627)ELV010517057 volume:537 year:2018 day:15 month:05 pages:236-242 extent:7 https://doi.org/10.1016/j.physb.2018.02.019 Volltext GBV_USEFLAG_U GBV_ELV SYSFLAG_U SSG-OLC-PHA GBV_ILN_203 GBV_ILN_227 GBV_ILN_2010 51.30 Werkstoffprüfung Werkstoffuntersuchung VZ AR 537 2018 15 0515 236-242 7 045F 530 |
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10.1016/j.physb.2018.02.019 doi GBV00000000000175A.pica (DE-627)ELV042457459 (ELSEVIER)S0921-4526(18)30127-3 DE-627 ger DE-627 rakwb eng 530 530 DE-600 540 VZ 51.30 bkl Bhatt, Samir verfasserin aut Electronic response of rare-earth magnetic-refrigeration compounds GdX2 (X = Fe and Co) 2018transfer abstract 7 nicht spezifiziert zzz rdacontent nicht spezifiziert z rdamedia nicht spezifiziert zu rdacarrier We present the Compton profiles (CPs) of rare-earth-transition metal compounds GdX2 (X = Fe and Co) using 740 GBq 137Cs Compton spectrometer. To compare the experimental momentum densities, we have also computed the CPs, electronic band structure, density of states (DOS) and Mulliken population (MP) using linear combination of atomic orbitals (LCAO) method. Local density and generalized gradient approximations within density functional theory (DFT) along with the hybridization of Hartree-Fock and DFT (B3LYP and PBE0) have been considered under the framework of LCAO scheme. It is seen that the LCAO-B3LYP based momentum densities give a better agreement with the experimental data for both the compounds. The energy bands and DOS for both the spin-up and spin-down states show metallic like character of the reported intermetallic compounds. The localization of 3d electrons of Co and Fe has also been discussed in terms of equally normalized CPs and MP data. Discussion on magnetization using LCAO method is also included. We present the Compton profiles (CPs) of rare-earth-transition metal compounds GdX2 (X = Fe and Co) using 740 GBq 137Cs Compton spectrometer. To compare the experimental momentum densities, we have also computed the CPs, electronic band structure, density of states (DOS) and Mulliken population (MP) using linear combination of atomic orbitals (LCAO) method. Local density and generalized gradient approximations within density functional theory (DFT) along with the hybridization of Hartree-Fock and DFT (B3LYP and PBE0) have been considered under the framework of LCAO scheme. It is seen that the LCAO-B3LYP based momentum densities give a better agreement with the experimental data for both the compounds. The energy bands and DOS for both the spin-up and spin-down states show metallic like character of the reported intermetallic compounds. The localization of 3d electrons of Co and Fe has also been discussed in terms of equally normalized CPs and MP data. Discussion on magnetization using LCAO method is also included. X-ray scattering Elsevier Electronic structure Elsevier Rare-earth transition metal compounds Elsevier Density functional theory Elsevier Ahuja, Ushma oth Kumar, Kishor oth Heda, N.L. oth Enthalten in Elsevier Bredács, M. ELSEVIER Towards circular plastics: Density and MFR prediction of PE with IR spectroscopic techniques 2023 Amsterdam (DE-627)ELV010517057 volume:537 year:2018 day:15 month:05 pages:236-242 extent:7 https://doi.org/10.1016/j.physb.2018.02.019 Volltext GBV_USEFLAG_U GBV_ELV SYSFLAG_U SSG-OLC-PHA GBV_ILN_203 GBV_ILN_227 GBV_ILN_2010 51.30 Werkstoffprüfung Werkstoffuntersuchung VZ AR 537 2018 15 0515 236-242 7 045F 530 |
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10.1016/j.physb.2018.02.019 doi GBV00000000000175A.pica (DE-627)ELV042457459 (ELSEVIER)S0921-4526(18)30127-3 DE-627 ger DE-627 rakwb eng 530 530 DE-600 540 VZ 51.30 bkl Bhatt, Samir verfasserin aut Electronic response of rare-earth magnetic-refrigeration compounds GdX2 (X = Fe and Co) 2018transfer abstract 7 nicht spezifiziert zzz rdacontent nicht spezifiziert z rdamedia nicht spezifiziert zu rdacarrier We present the Compton profiles (CPs) of rare-earth-transition metal compounds GdX2 (X = Fe and Co) using 740 GBq 137Cs Compton spectrometer. To compare the experimental momentum densities, we have also computed the CPs, electronic band structure, density of states (DOS) and Mulliken population (MP) using linear combination of atomic orbitals (LCAO) method. Local density and generalized gradient approximations within density functional theory (DFT) along with the hybridization of Hartree-Fock and DFT (B3LYP and PBE0) have been considered under the framework of LCAO scheme. It is seen that the LCAO-B3LYP based momentum densities give a better agreement with the experimental data for both the compounds. The energy bands and DOS for both the spin-up and spin-down states show metallic like character of the reported intermetallic compounds. The localization of 3d electrons of Co and Fe has also been discussed in terms of equally normalized CPs and MP data. Discussion on magnetization using LCAO method is also included. We present the Compton profiles (CPs) of rare-earth-transition metal compounds GdX2 (X = Fe and Co) using 740 GBq 137Cs Compton spectrometer. To compare the experimental momentum densities, we have also computed the CPs, electronic band structure, density of states (DOS) and Mulliken population (MP) using linear combination of atomic orbitals (LCAO) method. Local density and generalized gradient approximations within density functional theory (DFT) along with the hybridization of Hartree-Fock and DFT (B3LYP and PBE0) have been considered under the framework of LCAO scheme. It is seen that the LCAO-B3LYP based momentum densities give a better agreement with the experimental data for both the compounds. The energy bands and DOS for both the spin-up and spin-down states show metallic like character of the reported intermetallic compounds. The localization of 3d electrons of Co and Fe has also been discussed in terms of equally normalized CPs and MP data. Discussion on magnetization using LCAO method is also included. X-ray scattering Elsevier Electronic structure Elsevier Rare-earth transition metal compounds Elsevier Density functional theory Elsevier Ahuja, Ushma oth Kumar, Kishor oth Heda, N.L. oth Enthalten in Elsevier Bredács, M. ELSEVIER Towards circular plastics: Density and MFR prediction of PE with IR spectroscopic techniques 2023 Amsterdam (DE-627)ELV010517057 volume:537 year:2018 day:15 month:05 pages:236-242 extent:7 https://doi.org/10.1016/j.physb.2018.02.019 Volltext GBV_USEFLAG_U GBV_ELV SYSFLAG_U SSG-OLC-PHA GBV_ILN_203 GBV_ILN_227 GBV_ILN_2010 51.30 Werkstoffprüfung Werkstoffuntersuchung VZ AR 537 2018 15 0515 236-242 7 045F 530 |
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10.1016/j.physb.2018.02.019 doi GBV00000000000175A.pica (DE-627)ELV042457459 (ELSEVIER)S0921-4526(18)30127-3 DE-627 ger DE-627 rakwb eng 530 530 DE-600 540 VZ 51.30 bkl Bhatt, Samir verfasserin aut Electronic response of rare-earth magnetic-refrigeration compounds GdX2 (X = Fe and Co) 2018transfer abstract 7 nicht spezifiziert zzz rdacontent nicht spezifiziert z rdamedia nicht spezifiziert zu rdacarrier We present the Compton profiles (CPs) of rare-earth-transition metal compounds GdX2 (X = Fe and Co) using 740 GBq 137Cs Compton spectrometer. To compare the experimental momentum densities, we have also computed the CPs, electronic band structure, density of states (DOS) and Mulliken population (MP) using linear combination of atomic orbitals (LCAO) method. Local density and generalized gradient approximations within density functional theory (DFT) along with the hybridization of Hartree-Fock and DFT (B3LYP and PBE0) have been considered under the framework of LCAO scheme. It is seen that the LCAO-B3LYP based momentum densities give a better agreement with the experimental data for both the compounds. The energy bands and DOS for both the spin-up and spin-down states show metallic like character of the reported intermetallic compounds. The localization of 3d electrons of Co and Fe has also been discussed in terms of equally normalized CPs and MP data. Discussion on magnetization using LCAO method is also included. We present the Compton profiles (CPs) of rare-earth-transition metal compounds GdX2 (X = Fe and Co) using 740 GBq 137Cs Compton spectrometer. To compare the experimental momentum densities, we have also computed the CPs, electronic band structure, density of states (DOS) and Mulliken population (MP) using linear combination of atomic orbitals (LCAO) method. Local density and generalized gradient approximations within density functional theory (DFT) along with the hybridization of Hartree-Fock and DFT (B3LYP and PBE0) have been considered under the framework of LCAO scheme. It is seen that the LCAO-B3LYP based momentum densities give a better agreement with the experimental data for both the compounds. The energy bands and DOS for both the spin-up and spin-down states show metallic like character of the reported intermetallic compounds. The localization of 3d electrons of Co and Fe has also been discussed in terms of equally normalized CPs and MP data. Discussion on magnetization using LCAO method is also included. X-ray scattering Elsevier Electronic structure Elsevier Rare-earth transition metal compounds Elsevier Density functional theory Elsevier Ahuja, Ushma oth Kumar, Kishor oth Heda, N.L. oth Enthalten in Elsevier Bredács, M. ELSEVIER Towards circular plastics: Density and MFR prediction of PE with IR spectroscopic techniques 2023 Amsterdam (DE-627)ELV010517057 volume:537 year:2018 day:15 month:05 pages:236-242 extent:7 https://doi.org/10.1016/j.physb.2018.02.019 Volltext GBV_USEFLAG_U GBV_ELV SYSFLAG_U SSG-OLC-PHA GBV_ILN_203 GBV_ILN_227 GBV_ILN_2010 51.30 Werkstoffprüfung Werkstoffuntersuchung VZ AR 537 2018 15 0515 236-242 7 045F 530 |
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To compare the experimental momentum densities, we have also computed the CPs, electronic band structure, density of states (DOS) and Mulliken population (MP) using linear combination of atomic orbitals (LCAO) method. Local density and generalized gradient approximations within density functional theory (DFT) along with the hybridization of Hartree-Fock and DFT (B3LYP and PBE0) have been considered under the framework of LCAO scheme. It is seen that the LCAO-B3LYP based momentum densities give a better agreement with the experimental data for both the compounds. The energy bands and DOS for both the spin-up and spin-down states show metallic like character of the reported intermetallic compounds. The localization of 3d electrons of Co and Fe has also been discussed in terms of equally normalized CPs and MP data. 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Electronic response of rare-earth magnetic-refrigeration compounds GdX2 (X = Fe and Co) |
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We present the Compton profiles (CPs) of rare-earth-transition metal compounds GdX2 (X = Fe and Co) using 740 GBq 137Cs Compton spectrometer. To compare the experimental momentum densities, we have also computed the CPs, electronic band structure, density of states (DOS) and Mulliken population (MP) using linear combination of atomic orbitals (LCAO) method. Local density and generalized gradient approximations within density functional theory (DFT) along with the hybridization of Hartree-Fock and DFT (B3LYP and PBE0) have been considered under the framework of LCAO scheme. It is seen that the LCAO-B3LYP based momentum densities give a better agreement with the experimental data for both the compounds. The energy bands and DOS for both the spin-up and spin-down states show metallic like character of the reported intermetallic compounds. The localization of 3d electrons of Co and Fe has also been discussed in terms of equally normalized CPs and MP data. Discussion on magnetization using LCAO method is also included. |
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We present the Compton profiles (CPs) of rare-earth-transition metal compounds GdX2 (X = Fe and Co) using 740 GBq 137Cs Compton spectrometer. To compare the experimental momentum densities, we have also computed the CPs, electronic band structure, density of states (DOS) and Mulliken population (MP) using linear combination of atomic orbitals (LCAO) method. Local density and generalized gradient approximations within density functional theory (DFT) along with the hybridization of Hartree-Fock and DFT (B3LYP and PBE0) have been considered under the framework of LCAO scheme. It is seen that the LCAO-B3LYP based momentum densities give a better agreement with the experimental data for both the compounds. The energy bands and DOS for both the spin-up and spin-down states show metallic like character of the reported intermetallic compounds. The localization of 3d electrons of Co and Fe has also been discussed in terms of equally normalized CPs and MP data. Discussion on magnetization using LCAO method is also included. |
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We present the Compton profiles (CPs) of rare-earth-transition metal compounds GdX2 (X = Fe and Co) using 740 GBq 137Cs Compton spectrometer. To compare the experimental momentum densities, we have also computed the CPs, electronic band structure, density of states (DOS) and Mulliken population (MP) using linear combination of atomic orbitals (LCAO) method. Local density and generalized gradient approximations within density functional theory (DFT) along with the hybridization of Hartree-Fock and DFT (B3LYP and PBE0) have been considered under the framework of LCAO scheme. It is seen that the LCAO-B3LYP based momentum densities give a better agreement with the experimental data for both the compounds. The energy bands and DOS for both the spin-up and spin-down states show metallic like character of the reported intermetallic compounds. The localization of 3d electrons of Co and Fe has also been discussed in terms of equally normalized CPs and MP data. Discussion on magnetization using LCAO method is also included. |
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