Competing rhombohedral and monoclinic crystal structures in MnPn 2 Ch 4 compounds: An ab-initio study
Based on the relativistic spin-polarized density functional theory calculations we investigate the crystal structure, electronic and magnetic properties of a family MnPn 2 Ch 4 compounds, where pnictogen metal atoms ( Pn ) are Sb and Bi; chalcogens ( Ch ) are Se, Te. We show that in the series the c...
Ausführliche Beschreibung
Gespeichert in:
| Autor*in: |
Eremeev, S.V. [verfasserIn] |
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| Format: |
E-Artikel |
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| Sprache: |
Englisch |
| Erschienen: |
2017transfer abstract |
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| Umfang: |
7 |
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| Übergeordnetes Werk: |
Enthalten in: Factors associated with canine resource guarding behaviour in the presence of people: A cross-sectional survey of dog owners - Jacobs, Jacquelyn A. ELSEVIER, 2017, JAL : an interdisciplinary journal of materials science and solid-state chemistry and physics, Lausanne |
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| Übergeordnetes Werk: |
volume:709 ; year:2017 ; day:30 ; month:06 ; pages:172-178 ; extent:7 |
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| DOI / URN: |
10.1016/j.jallcom.2017.03.121 |
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| 245 | 1 | 0 | |a Competing rhombohedral and monoclinic crystal structures in MnPn 2 Ch 4 compounds: An ab-initio study |
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| 520 | |a Based on the relativistic spin-polarized density functional theory calculations we investigate the crystal structure, electronic and magnetic properties of a family MnPn 2 Ch 4 compounds, where pnictogen metal atoms ( Pn ) are Sb and Bi; chalcogens ( Ch ) are Se, Te. We show that in the series the compounds of this family with heavier elements prefer to adopt rhombohedral crystal structure composed of weakly bonded septuple monoatomic layers while those with lighter elements tend to be in the monoclinic structure. Irrespective of the crystal structure all compounds of the MnPn 2 Ch 4 series demonstrate a weak energy gain (of a few meV per formula unit or even smaller than meV) for antiferromagnetic (AFM) coupling for magnetic moments on Mn atoms with respect to their ferromagnetic (FM) state. For rhombohedral structures the interlayer AFM coupling is preferable while in monoclinic phases intralayer AFM configuration with ferromagnetic ordering along the Mn chain and antiferromagnetic ordering between the chains has a minimum energy. Over the series the monoclinic compounds are characterized by substantially wider bandgap than compounds with rhombohedral structure. | ||
| 520 | |a Based on the relativistic spin-polarized density functional theory calculations we investigate the crystal structure, electronic and magnetic properties of a family MnPn 2 Ch 4 compounds, where pnictogen metal atoms ( Pn ) are Sb and Bi; chalcogens ( Ch ) are Se, Te. We show that in the series the compounds of this family with heavier elements prefer to adopt rhombohedral crystal structure composed of weakly bonded septuple monoatomic layers while those with lighter elements tend to be in the monoclinic structure. Irrespective of the crystal structure all compounds of the MnPn 2 Ch 4 series demonstrate a weak energy gain (of a few meV per formula unit or even smaller than meV) for antiferromagnetic (AFM) coupling for magnetic moments on Mn atoms with respect to their ferromagnetic (FM) state. For rhombohedral structures the interlayer AFM coupling is preferable while in monoclinic phases intralayer AFM configuration with ferromagnetic ordering along the Mn chain and antiferromagnetic ordering between the chains has a minimum energy. Over the series the monoclinic compounds are characterized by substantially wider bandgap than compounds with rhombohedral structure. | ||
| 650 | 7 | |a Magnetic ordering |2 Elsevier | |
| 650 | 7 | |a Density functional theory |2 Elsevier | |
| 650 | 7 | |a Crystal structure |2 Elsevier | |
| 700 | 1 | |a Otrokov, M.M. |4 oth | |
| 700 | 1 | |a Chulkov, E.V. |4 oth | |
| 773 | 0 | 8 | |i Enthalten in |n Elsevier |a Jacobs, Jacquelyn A. ELSEVIER |t Factors associated with canine resource guarding behaviour in the presence of people: A cross-sectional survey of dog owners |d 2017 |d JAL : an interdisciplinary journal of materials science and solid-state chemistry and physics |g Lausanne |w (DE-627)ELV001115774 |
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10.1016/j.jallcom.2017.03.121 doi GBV00000000000101A.pica (DE-627)ELV015275760 (ELSEVIER)S0925-8388(17)30901-5 DE-627 ger DE-627 rakwb eng 670 540 670 DE-600 540 DE-600 630 VZ Eremeev, S.V. verfasserin aut Competing rhombohedral and monoclinic crystal structures in MnPn 2 Ch 4 compounds: An ab-initio study 2017transfer abstract 7 nicht spezifiziert zzz rdacontent nicht spezifiziert z rdamedia nicht spezifiziert zu rdacarrier Based on the relativistic spin-polarized density functional theory calculations we investigate the crystal structure, electronic and magnetic properties of a family MnPn 2 Ch 4 compounds, where pnictogen metal atoms ( Pn ) are Sb and Bi; chalcogens ( Ch ) are Se, Te. We show that in the series the compounds of this family with heavier elements prefer to adopt rhombohedral crystal structure composed of weakly bonded septuple monoatomic layers while those with lighter elements tend to be in the monoclinic structure. Irrespective of the crystal structure all compounds of the MnPn 2 Ch 4 series demonstrate a weak energy gain (of a few meV per formula unit or even smaller than meV) for antiferromagnetic (AFM) coupling for magnetic moments on Mn atoms with respect to their ferromagnetic (FM) state. For rhombohedral structures the interlayer AFM coupling is preferable while in monoclinic phases intralayer AFM configuration with ferromagnetic ordering along the Mn chain and antiferromagnetic ordering between the chains has a minimum energy. Over the series the monoclinic compounds are characterized by substantially wider bandgap than compounds with rhombohedral structure. Based on the relativistic spin-polarized density functional theory calculations we investigate the crystal structure, electronic and magnetic properties of a family MnPn 2 Ch 4 compounds, where pnictogen metal atoms ( Pn ) are Sb and Bi; chalcogens ( Ch ) are Se, Te. We show that in the series the compounds of this family with heavier elements prefer to adopt rhombohedral crystal structure composed of weakly bonded septuple monoatomic layers while those with lighter elements tend to be in the monoclinic structure. Irrespective of the crystal structure all compounds of the MnPn 2 Ch 4 series demonstrate a weak energy gain (of a few meV per formula unit or even smaller than meV) for antiferromagnetic (AFM) coupling for magnetic moments on Mn atoms with respect to their ferromagnetic (FM) state. For rhombohedral structures the interlayer AFM coupling is preferable while in monoclinic phases intralayer AFM configuration with ferromagnetic ordering along the Mn chain and antiferromagnetic ordering between the chains has a minimum energy. Over the series the monoclinic compounds are characterized by substantially wider bandgap than compounds with rhombohedral structure. Magnetic ordering Elsevier Density functional theory Elsevier Crystal structure Elsevier Otrokov, M.M. oth Chulkov, E.V. oth Enthalten in Elsevier Jacobs, Jacquelyn A. ELSEVIER Factors associated with canine resource guarding behaviour in the presence of people: A cross-sectional survey of dog owners 2017 JAL : an interdisciplinary journal of materials science and solid-state chemistry and physics Lausanne (DE-627)ELV001115774 volume:709 year:2017 day:30 month:06 pages:172-178 extent:7 https://doi.org/10.1016/j.jallcom.2017.03.121 Volltext GBV_USEFLAG_U GBV_ELV SYSFLAG_U SSG-OLC-PHA AR 709 2017 30 0630 172-178 7 045F 670 |
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10.1016/j.jallcom.2017.03.121 doi GBV00000000000101A.pica (DE-627)ELV015275760 (ELSEVIER)S0925-8388(17)30901-5 DE-627 ger DE-627 rakwb eng 670 540 670 DE-600 540 DE-600 630 VZ Eremeev, S.V. verfasserin aut Competing rhombohedral and monoclinic crystal structures in MnPn 2 Ch 4 compounds: An ab-initio study 2017transfer abstract 7 nicht spezifiziert zzz rdacontent nicht spezifiziert z rdamedia nicht spezifiziert zu rdacarrier Based on the relativistic spin-polarized density functional theory calculations we investigate the crystal structure, electronic and magnetic properties of a family MnPn 2 Ch 4 compounds, where pnictogen metal atoms ( Pn ) are Sb and Bi; chalcogens ( Ch ) are Se, Te. We show that in the series the compounds of this family with heavier elements prefer to adopt rhombohedral crystal structure composed of weakly bonded septuple monoatomic layers while those with lighter elements tend to be in the monoclinic structure. Irrespective of the crystal structure all compounds of the MnPn 2 Ch 4 series demonstrate a weak energy gain (of a few meV per formula unit or even smaller than meV) for antiferromagnetic (AFM) coupling for magnetic moments on Mn atoms with respect to their ferromagnetic (FM) state. For rhombohedral structures the interlayer AFM coupling is preferable while in monoclinic phases intralayer AFM configuration with ferromagnetic ordering along the Mn chain and antiferromagnetic ordering between the chains has a minimum energy. Over the series the monoclinic compounds are characterized by substantially wider bandgap than compounds with rhombohedral structure. Based on the relativistic spin-polarized density functional theory calculations we investigate the crystal structure, electronic and magnetic properties of a family MnPn 2 Ch 4 compounds, where pnictogen metal atoms ( Pn ) are Sb and Bi; chalcogens ( Ch ) are Se, Te. We show that in the series the compounds of this family with heavier elements prefer to adopt rhombohedral crystal structure composed of weakly bonded septuple monoatomic layers while those with lighter elements tend to be in the monoclinic structure. Irrespective of the crystal structure all compounds of the MnPn 2 Ch 4 series demonstrate a weak energy gain (of a few meV per formula unit or even smaller than meV) for antiferromagnetic (AFM) coupling for magnetic moments on Mn atoms with respect to their ferromagnetic (FM) state. For rhombohedral structures the interlayer AFM coupling is preferable while in monoclinic phases intralayer AFM configuration with ferromagnetic ordering along the Mn chain and antiferromagnetic ordering between the chains has a minimum energy. Over the series the monoclinic compounds are characterized by substantially wider bandgap than compounds with rhombohedral structure. Magnetic ordering Elsevier Density functional theory Elsevier Crystal structure Elsevier Otrokov, M.M. oth Chulkov, E.V. oth Enthalten in Elsevier Jacobs, Jacquelyn A. ELSEVIER Factors associated with canine resource guarding behaviour in the presence of people: A cross-sectional survey of dog owners 2017 JAL : an interdisciplinary journal of materials science and solid-state chemistry and physics Lausanne (DE-627)ELV001115774 volume:709 year:2017 day:30 month:06 pages:172-178 extent:7 https://doi.org/10.1016/j.jallcom.2017.03.121 Volltext GBV_USEFLAG_U GBV_ELV SYSFLAG_U SSG-OLC-PHA AR 709 2017 30 0630 172-178 7 045F 670 |
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10.1016/j.jallcom.2017.03.121 doi GBV00000000000101A.pica (DE-627)ELV015275760 (ELSEVIER)S0925-8388(17)30901-5 DE-627 ger DE-627 rakwb eng 670 540 670 DE-600 540 DE-600 630 VZ Eremeev, S.V. verfasserin aut Competing rhombohedral and monoclinic crystal structures in MnPn 2 Ch 4 compounds: An ab-initio study 2017transfer abstract 7 nicht spezifiziert zzz rdacontent nicht spezifiziert z rdamedia nicht spezifiziert zu rdacarrier Based on the relativistic spin-polarized density functional theory calculations we investigate the crystal structure, electronic and magnetic properties of a family MnPn 2 Ch 4 compounds, where pnictogen metal atoms ( Pn ) are Sb and Bi; chalcogens ( Ch ) are Se, Te. We show that in the series the compounds of this family with heavier elements prefer to adopt rhombohedral crystal structure composed of weakly bonded septuple monoatomic layers while those with lighter elements tend to be in the monoclinic structure. Irrespective of the crystal structure all compounds of the MnPn 2 Ch 4 series demonstrate a weak energy gain (of a few meV per formula unit or even smaller than meV) for antiferromagnetic (AFM) coupling for magnetic moments on Mn atoms with respect to their ferromagnetic (FM) state. For rhombohedral structures the interlayer AFM coupling is preferable while in monoclinic phases intralayer AFM configuration with ferromagnetic ordering along the Mn chain and antiferromagnetic ordering between the chains has a minimum energy. Over the series the monoclinic compounds are characterized by substantially wider bandgap than compounds with rhombohedral structure. Based on the relativistic spin-polarized density functional theory calculations we investigate the crystal structure, electronic and magnetic properties of a family MnPn 2 Ch 4 compounds, where pnictogen metal atoms ( Pn ) are Sb and Bi; chalcogens ( Ch ) are Se, Te. We show that in the series the compounds of this family with heavier elements prefer to adopt rhombohedral crystal structure composed of weakly bonded septuple monoatomic layers while those with lighter elements tend to be in the monoclinic structure. Irrespective of the crystal structure all compounds of the MnPn 2 Ch 4 series demonstrate a weak energy gain (of a few meV per formula unit or even smaller than meV) for antiferromagnetic (AFM) coupling for magnetic moments on Mn atoms with respect to their ferromagnetic (FM) state. For rhombohedral structures the interlayer AFM coupling is preferable while in monoclinic phases intralayer AFM configuration with ferromagnetic ordering along the Mn chain and antiferromagnetic ordering between the chains has a minimum energy. Over the series the monoclinic compounds are characterized by substantially wider bandgap than compounds with rhombohedral structure. Magnetic ordering Elsevier Density functional theory Elsevier Crystal structure Elsevier Otrokov, M.M. oth Chulkov, E.V. oth Enthalten in Elsevier Jacobs, Jacquelyn A. ELSEVIER Factors associated with canine resource guarding behaviour in the presence of people: A cross-sectional survey of dog owners 2017 JAL : an interdisciplinary journal of materials science and solid-state chemistry and physics Lausanne (DE-627)ELV001115774 volume:709 year:2017 day:30 month:06 pages:172-178 extent:7 https://doi.org/10.1016/j.jallcom.2017.03.121 Volltext GBV_USEFLAG_U GBV_ELV SYSFLAG_U SSG-OLC-PHA AR 709 2017 30 0630 172-178 7 045F 670 |
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10.1016/j.jallcom.2017.03.121 doi GBV00000000000101A.pica (DE-627)ELV015275760 (ELSEVIER)S0925-8388(17)30901-5 DE-627 ger DE-627 rakwb eng 670 540 670 DE-600 540 DE-600 630 VZ Eremeev, S.V. verfasserin aut Competing rhombohedral and monoclinic crystal structures in MnPn 2 Ch 4 compounds: An ab-initio study 2017transfer abstract 7 nicht spezifiziert zzz rdacontent nicht spezifiziert z rdamedia nicht spezifiziert zu rdacarrier Based on the relativistic spin-polarized density functional theory calculations we investigate the crystal structure, electronic and magnetic properties of a family MnPn 2 Ch 4 compounds, where pnictogen metal atoms ( Pn ) are Sb and Bi; chalcogens ( Ch ) are Se, Te. We show that in the series the compounds of this family with heavier elements prefer to adopt rhombohedral crystal structure composed of weakly bonded septuple monoatomic layers while those with lighter elements tend to be in the monoclinic structure. Irrespective of the crystal structure all compounds of the MnPn 2 Ch 4 series demonstrate a weak energy gain (of a few meV per formula unit or even smaller than meV) for antiferromagnetic (AFM) coupling for magnetic moments on Mn atoms with respect to their ferromagnetic (FM) state. For rhombohedral structures the interlayer AFM coupling is preferable while in monoclinic phases intralayer AFM configuration with ferromagnetic ordering along the Mn chain and antiferromagnetic ordering between the chains has a minimum energy. Over the series the monoclinic compounds are characterized by substantially wider bandgap than compounds with rhombohedral structure. Based on the relativistic spin-polarized density functional theory calculations we investigate the crystal structure, electronic and magnetic properties of a family MnPn 2 Ch 4 compounds, where pnictogen metal atoms ( Pn ) are Sb and Bi; chalcogens ( Ch ) are Se, Te. We show that in the series the compounds of this family with heavier elements prefer to adopt rhombohedral crystal structure composed of weakly bonded septuple monoatomic layers while those with lighter elements tend to be in the monoclinic structure. Irrespective of the crystal structure all compounds of the MnPn 2 Ch 4 series demonstrate a weak energy gain (of a few meV per formula unit or even smaller than meV) for antiferromagnetic (AFM) coupling for magnetic moments on Mn atoms with respect to their ferromagnetic (FM) state. For rhombohedral structures the interlayer AFM coupling is preferable while in monoclinic phases intralayer AFM configuration with ferromagnetic ordering along the Mn chain and antiferromagnetic ordering between the chains has a minimum energy. Over the series the monoclinic compounds are characterized by substantially wider bandgap than compounds with rhombohedral structure. Magnetic ordering Elsevier Density functional theory Elsevier Crystal structure Elsevier Otrokov, M.M. oth Chulkov, E.V. oth Enthalten in Elsevier Jacobs, Jacquelyn A. ELSEVIER Factors associated with canine resource guarding behaviour in the presence of people: A cross-sectional survey of dog owners 2017 JAL : an interdisciplinary journal of materials science and solid-state chemistry and physics Lausanne (DE-627)ELV001115774 volume:709 year:2017 day:30 month:06 pages:172-178 extent:7 https://doi.org/10.1016/j.jallcom.2017.03.121 Volltext GBV_USEFLAG_U GBV_ELV SYSFLAG_U SSG-OLC-PHA AR 709 2017 30 0630 172-178 7 045F 670 |
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10.1016/j.jallcom.2017.03.121 doi GBV00000000000101A.pica (DE-627)ELV015275760 (ELSEVIER)S0925-8388(17)30901-5 DE-627 ger DE-627 rakwb eng 670 540 670 DE-600 540 DE-600 630 VZ Eremeev, S.V. verfasserin aut Competing rhombohedral and monoclinic crystal structures in MnPn 2 Ch 4 compounds: An ab-initio study 2017transfer abstract 7 nicht spezifiziert zzz rdacontent nicht spezifiziert z rdamedia nicht spezifiziert zu rdacarrier Based on the relativistic spin-polarized density functional theory calculations we investigate the crystal structure, electronic and magnetic properties of a family MnPn 2 Ch 4 compounds, where pnictogen metal atoms ( Pn ) are Sb and Bi; chalcogens ( Ch ) are Se, Te. We show that in the series the compounds of this family with heavier elements prefer to adopt rhombohedral crystal structure composed of weakly bonded septuple monoatomic layers while those with lighter elements tend to be in the monoclinic structure. Irrespective of the crystal structure all compounds of the MnPn 2 Ch 4 series demonstrate a weak energy gain (of a few meV per formula unit or even smaller than meV) for antiferromagnetic (AFM) coupling for magnetic moments on Mn atoms with respect to their ferromagnetic (FM) state. For rhombohedral structures the interlayer AFM coupling is preferable while in monoclinic phases intralayer AFM configuration with ferromagnetic ordering along the Mn chain and antiferromagnetic ordering between the chains has a minimum energy. Over the series the monoclinic compounds are characterized by substantially wider bandgap than compounds with rhombohedral structure. Based on the relativistic spin-polarized density functional theory calculations we investigate the crystal structure, electronic and magnetic properties of a family MnPn 2 Ch 4 compounds, where pnictogen metal atoms ( Pn ) are Sb and Bi; chalcogens ( Ch ) are Se, Te. We show that in the series the compounds of this family with heavier elements prefer to adopt rhombohedral crystal structure composed of weakly bonded septuple monoatomic layers while those with lighter elements tend to be in the monoclinic structure. Irrespective of the crystal structure all compounds of the MnPn 2 Ch 4 series demonstrate a weak energy gain (of a few meV per formula unit or even smaller than meV) for antiferromagnetic (AFM) coupling for magnetic moments on Mn atoms with respect to their ferromagnetic (FM) state. For rhombohedral structures the interlayer AFM coupling is preferable while in monoclinic phases intralayer AFM configuration with ferromagnetic ordering along the Mn chain and antiferromagnetic ordering between the chains has a minimum energy. Over the series the monoclinic compounds are characterized by substantially wider bandgap than compounds with rhombohedral structure. Magnetic ordering Elsevier Density functional theory Elsevier Crystal structure Elsevier Otrokov, M.M. oth Chulkov, E.V. oth Enthalten in Elsevier Jacobs, Jacquelyn A. ELSEVIER Factors associated with canine resource guarding behaviour in the presence of people: A cross-sectional survey of dog owners 2017 JAL : an interdisciplinary journal of materials science and solid-state chemistry and physics Lausanne (DE-627)ELV001115774 volume:709 year:2017 day:30 month:06 pages:172-178 extent:7 https://doi.org/10.1016/j.jallcom.2017.03.121 Volltext GBV_USEFLAG_U GBV_ELV SYSFLAG_U SSG-OLC-PHA AR 709 2017 30 0630 172-178 7 045F 670 |
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Enthalten in Factors associated with canine resource guarding behaviour in the presence of people: A cross-sectional survey of dog owners Lausanne volume:709 year:2017 day:30 month:06 pages:172-178 extent:7 |
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Enthalten in Factors associated with canine resource guarding behaviour in the presence of people: A cross-sectional survey of dog owners Lausanne volume:709 year:2017 day:30 month:06 pages:172-178 extent:7 |
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We show that in the series the compounds of this family with heavier elements prefer to adopt rhombohedral crystal structure composed of weakly bonded septuple monoatomic layers while those with lighter elements tend to be in the monoclinic structure. Irrespective of the crystal structure all compounds of the MnPn 2 Ch 4 series demonstrate a weak energy gain (of a few meV per formula unit or even smaller than meV) for antiferromagnetic (AFM) coupling for magnetic moments on Mn atoms with respect to their ferromagnetic (FM) state. For rhombohedral structures the interlayer AFM coupling is preferable while in monoclinic phases intralayer AFM configuration with ferromagnetic ordering along the Mn chain and antiferromagnetic ordering between the chains has a minimum energy. 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Competing rhombohedral and monoclinic crystal structures in MnPn 2 Ch 4 compounds: An ab-initio study |
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Based on the relativistic spin-polarized density functional theory calculations we investigate the crystal structure, electronic and magnetic properties of a family MnPn 2 Ch 4 compounds, where pnictogen metal atoms ( Pn ) are Sb and Bi; chalcogens ( Ch ) are Se, Te. We show that in the series the compounds of this family with heavier elements prefer to adopt rhombohedral crystal structure composed of weakly bonded septuple monoatomic layers while those with lighter elements tend to be in the monoclinic structure. Irrespective of the crystal structure all compounds of the MnPn 2 Ch 4 series demonstrate a weak energy gain (of a few meV per formula unit or even smaller than meV) for antiferromagnetic (AFM) coupling for magnetic moments on Mn atoms with respect to their ferromagnetic (FM) state. For rhombohedral structures the interlayer AFM coupling is preferable while in monoclinic phases intralayer AFM configuration with ferromagnetic ordering along the Mn chain and antiferromagnetic ordering between the chains has a minimum energy. Over the series the monoclinic compounds are characterized by substantially wider bandgap than compounds with rhombohedral structure. |
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Based on the relativistic spin-polarized density functional theory calculations we investigate the crystal structure, electronic and magnetic properties of a family MnPn 2 Ch 4 compounds, where pnictogen metal atoms ( Pn ) are Sb and Bi; chalcogens ( Ch ) are Se, Te. We show that in the series the compounds of this family with heavier elements prefer to adopt rhombohedral crystal structure composed of weakly bonded septuple monoatomic layers while those with lighter elements tend to be in the monoclinic structure. Irrespective of the crystal structure all compounds of the MnPn 2 Ch 4 series demonstrate a weak energy gain (of a few meV per formula unit or even smaller than meV) for antiferromagnetic (AFM) coupling for magnetic moments on Mn atoms with respect to their ferromagnetic (FM) state. For rhombohedral structures the interlayer AFM coupling is preferable while in monoclinic phases intralayer AFM configuration with ferromagnetic ordering along the Mn chain and antiferromagnetic ordering between the chains has a minimum energy. Over the series the monoclinic compounds are characterized by substantially wider bandgap than compounds with rhombohedral structure. |
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Based on the relativistic spin-polarized density functional theory calculations we investigate the crystal structure, electronic and magnetic properties of a family MnPn 2 Ch 4 compounds, where pnictogen metal atoms ( Pn ) are Sb and Bi; chalcogens ( Ch ) are Se, Te. We show that in the series the compounds of this family with heavier elements prefer to adopt rhombohedral crystal structure composed of weakly bonded septuple monoatomic layers while those with lighter elements tend to be in the monoclinic structure. Irrespective of the crystal structure all compounds of the MnPn 2 Ch 4 series demonstrate a weak energy gain (of a few meV per formula unit or even smaller than meV) for antiferromagnetic (AFM) coupling for magnetic moments on Mn atoms with respect to their ferromagnetic (FM) state. For rhombohedral structures the interlayer AFM coupling is preferable while in monoclinic phases intralayer AFM configuration with ferromagnetic ordering along the Mn chain and antiferromagnetic ordering between the chains has a minimum energy. Over the series the monoclinic compounds are characterized by substantially wider bandgap than compounds with rhombohedral structure. |
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