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  1. Book ; Online ; Thesis: High-throughput Designing of Magnetic Antiperovskites for Multifunctional Applications

    Singh, Harish K. [Verfasser] / Richter, Manuel Akademischer Betreuer] / [Gutfleisch, Oliver [Akademischer Betreuer]

    2024  

    Author's details Harish Kumar Singh ; Manuel Richter, Oliver Gutfleisch
    Keywords Naturwissenschaften ; Science
    Subject code sg500
    Language English
    Publisher Universitäts- und Landesbibliothek
    Publishing place Darmstadt
    Document type Book ; Online ; Thesis
    Database Digital theses on the web

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  2. Article ; Online: Tunable anomalous Hall and Nernst effects in MM'X compounds.

    Samathrakis, Ilias / Fortunato, Nuno / Singh, Harish K / Shen, Chen / Zhang, Hongbin

    Journal of physics. Condensed matter : an Institute of Physics journal

    2022  Volume 51, Issue 2

    Abstract: Based on first-principles calculations, the anomalous Hall conductivity (AHC) and anomalous Nernst conductivities (ANCs) of the XMnP (X = Ti, Zr, Hf) compounds are evaluated, and the possibility to tailor such properties in compounds susceptible to ... ...

    Abstract Based on first-principles calculations, the anomalous Hall conductivity (AHC) and anomalous Nernst conductivities (ANCs) of the XMnP (X = Ti, Zr, Hf) compounds are evaluated, and the possibility to tailor such properties in compounds susceptible to changing the magnetization directions is also investigated. We observe large changes in the calculated AHC and ANC for different magnetization directions that are originating from changes in the band structure all over the whole Brillouin zone. Our study gives a promising clue on engineering magnetic intermetallic compounds for tunable transverse thermoelectric applications.
    Language English
    Publishing date 2022-11-11
    Publishing country England
    Document type Journal Article
    ZDB-ID 1472968-4
    ISSN 1361-648X ; 0953-8984
    ISSN (online) 1361-648X
    ISSN 0953-8984
    DOI 10.1088/1361-648X/ac9f94
    Database MEDical Literature Analysis and Retrieval System OnLINE

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  3. Book ; Online: Giant anomalous Hall and anomalous Nernst Conductivities in Antiperovskites and their Tunability via Magnetic Fields

    Singh, Harish K. / Samathrakis, Ilias / Shen, Chen / Zhang, Hongbin

    2021  

    Abstract: The anomalous Hall conductivity (AHC) and anomalous Nernst conductivity (ANC) are two prominent transport phenomena in ferromagnetic materials of a topological nature. Based on first-principles calculations, we evaluated the AHC and ANC of 35 cubic ... ...

    Abstract The anomalous Hall conductivity (AHC) and anomalous Nernst conductivity (ANC) are two prominent transport phenomena in ferromagnetic materials of a topological nature. Based on first-principles calculations, we evaluated the AHC and ANC of 35 cubic ferromagnetic antiperovskites (APVs) and observed giant AHC and ANC as large as 1128 S/cm and 6.27 AK-1m-1 for Co3LiN and Co3PtN, respectively. Detailed analysis reveals that the origin of giant ANC can be attributed to the occurrence of Weyl nodes near the Fermi energy, as demonstrated for Co3PtN. Interestingly, both the magnitude and sign of AHC and ANC can be tuned by changing the magnetization (M) directions, which could be applied to realize spin-caloritronics devices.
    Keywords Condensed Matter - Materials Science
    Publishing date 2021-07-28
    Publishing country us
    Document type Book ; Online
    Database BASE - Bielefeld Academic Search Engine (life sciences selection)

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  4. Article: Designing of magnetic MAB phases for energy applications

    Shen, Chen / Gao, Qiang / Fortunato, Nuno M / Singh, Harish K / Opahle, Ingo / Gutfleisch, Oliver / Zhang, Hongbin

    Journal of materials chemistry A. 2021 Apr. 6, v. 9, no. 13

    2021  

    Abstract: Based on high-throughput density functional theory calculations, we performed screening for stable magnetic MAB compounds and predicted potential strong magnets for permanent magnet and magnetocaloric applications. The thermodynamical, mechanical, and ... ...

    Abstract Based on high-throughput density functional theory calculations, we performed screening for stable magnetic MAB compounds and predicted potential strong magnets for permanent magnet and magnetocaloric applications. The thermodynamical, mechanical, and dynamical stabilities are systematically evaluated, resulting in 21 unreported compounds on the convex hull, and 434 materials being metastable considering convex hull tolerance to be 100 meV per atom. Analysis based on the Hume-Rothery rules revealed that the valence electron concentration and size factor difference are of significant importance in determining the stability, with good correspondence with the local atomic bonding. We found 71 compounds with the absolute value of magneto-crystalline anisotropy energy above 1.0 MJ m⁻³ and 23 compounds with a uniaxial anisotropy greater than 0.4 MJ m⁻³, which are potential gap magnets. Based on the magnetic deformation proxy, 99 compounds were identified as potential materials with interesting magnetocaloric performance.
    Keywords anisotropy ; deformation ; density functional theory ; energy ; magnetic materials ; magnetism
    Language English
    Dates of publication 2021-0406
    Size p. 8805-8813.
    Publishing place The Royal Society of Chemistry
    Document type Article
    Note NAL-AP-2-clean
    ZDB-ID 2702232-8
    ISSN 2050-7496 ; 2050-7488
    ISSN (online) 2050-7496
    ISSN 2050-7488
    DOI 10.1039/d0ta11026d
    Database NAL-Catalogue (AGRICOLA)

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  5. Book ; Online: Tunable anomalous Hall and Nernst effects in MM'X compounds

    Samathrakis, Ilias / Fortunato, Nuno / Singh, Harish K. / Shen, Chen / Zhang, Hongbin

    2022  

    Abstract: Based on first-principles calculations, the anomalous Hall (AHC) and anomalous Nernst conductivities (ANC) of the XMnP (X=Ti, Zr, Hf) compounds were evaluated, and the possibility to tailor such properties by changing the magnetization directions was ... ...

    Abstract Based on first-principles calculations, the anomalous Hall (AHC) and anomalous Nernst conductivities (ANC) of the XMnP (X=Ti, Zr, Hf) compounds were evaluated, and the possibility to tailor such properties by changing the magnetization directions was also investigated. We observed that nodal lines and small gap areas consist the dominant contributions to AHC and ANC, where the significant variations in AHC and ANC when altering the magnetization direction originate from the whole Brillouin zone. Our studies gave a promising clue on engineering magnetic intermetallic compounds for tunable transverse thermoelectric applications.
    Keywords Condensed Matter - Materials Science
    Publishing date 2022-07-07
    Publishing country us
    Document type Book ; Online
    Database BASE - Bielefeld Academic Search Engine (life sciences selection)

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  6. Article ; Online: Stability predictions of magnetic M

    Ohmer, Dominik / Opahle, Ingo / Singh, Harish K / Zhang, Hongbin

    Journal of physics. Condensed matter : an Institute of Physics journal

    2019  Volume 31, Issue 40, Page(s) 405902

    Abstract: Based on high throughput density functional theory calculations, we evaluated systematically the stability of 580 ... ...

    Abstract Based on high throughput density functional theory calculations, we evaluated systematically the stability of 580 M
    Language English
    Publishing date 2019-06-21
    Publishing country England
    Document type Journal Article
    ZDB-ID 1472968-4
    ISSN 1361-648X ; 0953-8984
    ISSN (online) 1361-648X
    ISSN 0953-8984
    DOI 10.1088/1361-648X/ab2bd1
    Database MEDical Literature Analysis and Retrieval System OnLINE

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  7. Book ; Online: Thermodynamical and topological properties of metastable Fe3Sn

    Samathrakis, Ilias / Shen, Chen / Hu, Kun / Singh, Harish K. / Fortunato, Nuno / Liu, Huashan / Gutfleisch, Oliver / Zhang, Hongbin

    2022  

    Abstract: Combining experimental data, first-principles calculations, and Calphad assessment, thermodynamic and topological transport properties of the Fe-Sn system were investigated. Density functional theory (DFT) calculations were performed to evaluate the ... ...

    Abstract Combining experimental data, first-principles calculations, and Calphad assessment, thermodynamic and topological transport properties of the Fe-Sn system were investigated. Density functional theory (DFT) calculations were performed to evaluate the intermetallics' finite-temperature heat capacity (Cp). A consistent thermodynamic assessment of the Fe-Sn phase diagram was achieved by using the experimental and DFT results, together with all available data from previous publications. Hence, the metastable phase Fe3Sn was firstly introduced into the current metastable phase diagram, and corrected phase locations of Fe5Sn3 and Fe3Sn2 under the newly measured corrected temperature ranges. Furthermore, the anomalous Hall conductivity and anomalous Nernst conductivity of Fe3Sn were calculated, with magnetization directions and doping considered as perturbations to tune such transport properties. It was observed that the enhanced anomalous Hall and Nernst conductivities originate from the combination of nodal lines and small gap areas that can be tuned by doping Mn at Fe sites and varying magnetization direction
    Keywords Condensed Matter - Materials Science
    Publishing date 2022-03-02
    Publishing country us
    Document type Book ; Online
    Database BASE - Bielefeld Academic Search Engine (life sciences selection)

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  8. Book ; Online: High-throughput screening of Half-antiperovskites with a stacked kagome lattice

    Singh, Harish K. / Sehrawat, Amit / Shen, Chen / Samathrakis, Ilias / Opahle, Ingo / Zhang, Hongbin / Xie, Ruiwen

    2022  

    Abstract: Half-antiperovskites (HAPs) are a class of materials consisting of stacked kagome lattices and thus host exotic magnetic and electronic states. We perform high-throughput calculations based on density functional theory (DFT) and atomistic spin dynamics ( ... ...

    Abstract Half-antiperovskites (HAPs) are a class of materials consisting of stacked kagome lattices and thus host exotic magnetic and electronic states. We perform high-throughput calculations based on density functional theory (DFT) and atomistic spin dynamics (ASD) simulations to predict stable magnetic HAPs M$_3$X$_2$Z$_2$ (M = Cr, Mn, Fe, Co, and Ni; X is one of the elements from Li to Bi except noble gases and 4$f$ rare-earth metals; Z = S, Se, and Te), with both thermodynamical and mechanical stabilities evaluated. Additionally, the magnetic ground states are obtained by utilizing DFT calculations combined with the ASD simulations. The existing spin frustration in an AFM kagome lattice manifests as competing behavior of the in-plane FM and AFM couplings. For a total number of 930 HAP compositions considered, we have found 23 compounds that are stabilized at non-collinear antiferromagnetic (AFM) state and 11 compounds that possess ferromagnetic (FM) order.
    Keywords Condensed Matter - Materials Science
    Subject code 541
    Publishing date 2022-07-07
    Publishing country us
    Document type Book ; Online
    Database BASE - Bielefeld Academic Search Engine (life sciences selection)

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  9. Article: Theoretical Prediction of a Stable 2D Crystal of Vanadium Porphyrin: A Half-Metallic Ferromagnet

    Singh, Harish K / Kumar Pawan / Waghmare Umesh V

    The Journal of Physical Chemistry C. 2015 Nov. 12, v. 119, no. 45

    2015  

    Abstract: We predict a 2D ferromagnetic half-metal based on vanadium porphyrin (V–PP) using first-principles density functional theoretical analysis. We establish the dynamical stability of its planar structure and magnetic ground state through determination of ... ...

    Abstract We predict a 2D ferromagnetic half-metal based on vanadium porphyrin (V–PP) using first-principles density functional theoretical analysis. We establish the dynamical stability of its planar structure and magnetic ground state through determination of energetics and phonon dispersion. We find that the exchange interaction between spins of nearest neighbor V atoms is mediated by delocalized states of porphyrin and determine its strength from the relative energies of states with ferromagnetic and antiferromagnetic ordering. Using it in an Ising model, our estimate of its Curie temperature (Tc) is 197 K, which is higher than that of 2D manganese phthalocyanine (Mn–Pc) and 2D Cr–PP. With estimated work function of 4.9 eV, moderate in-plane stiffness, and a branch of very low energy flexural modes evident in its phonon dispersion, we find that 2D V–PP is quite suitable for use in flexible spintronic devices.
    Keywords energy ; ferrimagnetic materials ; magnetism ; manganese ; models ; physical chemistry ; porphyrins ; prediction ; temperature ; vanadium
    Language English
    Dates of publication 2015-1112
    Size p. 25657-25662.
    Publishing place American Chemical Society
    Document type Article
    ISSN 1932-7455
    DOI 10.1021%2Facs.jpcc.5b09763
    Database NAL-Catalogue (AGRICOLA)

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  10. Book ; Online: Effect of N, C and B interstitials on the structural and magnetic properties of alloys with Cu$_3$Au-structure

    Opahle, Ingo / Singh, Harish K. / Zemen, Jan / Gutfleisch, Oliver / Zhang, Hongbin

    2020  

    Abstract: High-throughput density functional calculations are used to investigate the effect of interstitial B, C and N atoms on 21 alloys reported to crystallize in the cubic Cu$_3$Au structure. It is shown that the interstitials can have a significant impact on ... ...

    Abstract High-throughput density functional calculations are used to investigate the effect of interstitial B, C and N atoms on 21 alloys reported to crystallize in the cubic Cu$_3$Au structure. It is shown that the interstitials can have a significant impact on the magneto-crystalline anisotropy energy (MAE), the thermodynamic stability and the magnetic ground state structure, making these alloys interesting for hard magnetic, magnetocaloric and other applications. For 29 alloy/interstitial combinations the formation of stable alloys with interstitial concentrations above 5\% is expected. In Ni$_3$Mn interstitial N induces a tetragonal distortion with substantial uniaxial MAE for realistic N concentrations. Mn$_3X$N$_x$ ($X$=Rh, Ir, Pt and Sb) are identified as alloys with strong magneto-crystalline anisotropy. For Mn$_3$Ir we find a strong enhancement of the MAE upon N alloying in the most stable collinear ferrimagnetic state as well as in the non-collinear magnetic ground state. Mn$_3$Ir and Mn$_3$IrN show also interesting topological transport properties. The effect of N concentration and strain on the magnetic properties are discussed. Further, the huge impact of N on the MAE of Mn$_3$Ir and a possible impact of interstitial N on amorphous Mn$_3$Ir, a material that is indispensable in today's data storage devices, are discussed at hand of the electronic structure. For Mn$_3$Sb, non-collinear, ferrimagnetic and ferromagnetic states are very close in energy, making this material potentially interesting for magnetocaloric applications. For the investigated Mn alloys and competing phases, the determination of the magnetic ground state is essential for a reliable prediction of the phase stability.

    Comment: 12 pages, 9 figures
    Keywords Condensed Matter - Materials Science
    Subject code 669
    Publishing date 2020-01-03
    Publishing country us
    Document type Book ; Online
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