Heike Herper
Researcher at Department of Physics and Astronomy; Materials Theory
- E-mail:
- heike.herper@physics.uu.se
- Visiting address:
- Ångströmlaboratoriet, Regementsvägen 10
752 37 Uppsala - Postal address:
- Box 516
751 20 UPPSALA
Researcher at Department of Physics and Astronomy; Materials Theory; Materials Theory
- E-mail:
- heike.herper@physics.uu.se
- Visiting address:
- Ångströmlaboratoriet, Regementsvägen 10
752 37 Uppsala - Postal address:
- Box 516
751 20 UPPSALA
Biography
My research focus is currently on the investigation of magnetic materials reaching from bulk to molecules deposited on metals aiming to identify new candidates for applications. One goal is to find non hazardous replacement materials for existing permanent magnets. This is part of a recently granted EU project (NOVAMAG). Another part of my research is dedicated to rare earth materials and the design of an electronic strucutre database. The computational investigations are based on density functional theory (DFT) using a number of different codes and approximations. In order to cover finite temperature effects the DFT calculations are combined with Monte Carlo simulations.

Publications
Selection of publications
Part of Physical Review B. Condensed Matter and Materials Physics, 2015
Part of Journal of Applied Physics, 2015
Fe phthalocyanine on Co(001): Influence of surface oxidation on structural and electronic properties
Part of Physical Review B. Condensed Matter and Materials Physics, 2014
Iron porphyrin molecules on Cu(001): Influence of adlayers and ligands on the magnetic properties
Part of Physical Review B. Condensed Matter and Materials Physics, p. 174425, 2013
Ab initio study of the electronic and magnetic structure of the TiO2 rutile (110)/Fe interface
Part of Physical Review B. Condensed Matter and Materials Physics, p. 155401, 2013
Oxygen-tuned magnetic coupling of Fe-phthalocyanine molecules to ferromagnetic Co films
Part of Physical Review B. Condensed Matter and Materials Physics, p. 224424, 2013
Part of Physical Review B. Condensed Matter and Materials Physics, p. 174414, 2013
Recent publications
MFe6X4 system (M = Mg, Sc, Zr; X = Al, Si, P, Ga, Ge, In, Sn, Sb) as possible ‘gap’ magnets
Part of Science and Technology of Advanced Materials, 2025
Role of pressure-induced stacking faults on the magnetic properties of gadolinium
Part of Physical Review B, 2024
- DOI for Role of pressure-induced stacking faults on the magnetic properties of gadolinium
- Download full text (pdf) of Role of pressure-induced stacking faults on the magnetic properties of gadolinium
Giant magnetocaloric effect in the (Mn,Fe)NiSi-system
Part of Physical Review Materials, 2024
- DOI for Giant magnetocaloric effect in the (Mn,Fe)NiSi-system
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The role of pressure-induced stacking faults on the magnetic properties of gadolinium
2023
Giant magnetocaloric effect in the (Mn,Fe)NiSi-system
2023
All publications
Articles in journal
MFe6X4 system (M = Mg, Sc, Zr; X = Al, Si, P, Ga, Ge, In, Sn, Sb) as possible ‘gap’ magnets
Part of Science and Technology of Advanced Materials, 2025
Role of pressure-induced stacking faults on the magnetic properties of gadolinium
Part of Physical Review B, 2024
- DOI for Role of pressure-induced stacking faults on the magnetic properties of gadolinium
- Download full text (pdf) of Role of pressure-induced stacking faults on the magnetic properties of gadolinium
Giant magnetocaloric effect in the (Mn,Fe)NiSi-system
Part of Physical Review Materials, 2024
- DOI for Giant magnetocaloric effect in the (Mn,Fe)NiSi-system
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Part of Materials Research Letters, p. 76-83, 2023
- DOI for Fe2C- and Mn-2(W/Mo)B-4-based rare-earth-free permanent magnets as a result of the high-throughput and data-mining search
- Download full text (pdf) of Fe2C- and Mn-2(W/Mo)B-4-based rare-earth-free permanent magnets as a result of the high-throughput and data-mining search
Part of Acta Materialia, 2023
- DOI for Stable and metastable rare-earth-free permanent magnets from a database of predicted crystal structures
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Exploration of all-3d Heusler alloys for permanent magnets: An ab initio based high-throughput study
Part of Physical Review B, 2023
- DOI for Exploration of all-3d Heusler alloys for permanent magnets: An ab initio based high-throughput study
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Magnetic properties of NdFe11Ti and YFe11Ti, from experiment and theory
Part of Acta Materialia, 2023
- DOI for Magnetic properties of NdFe11Ti and YFe11Ti, from experiment and theory
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Tuning the magnetic phase diagram of Ni-Mn-Ga by Cr and Co substitution
Part of Journal of Physics D, 2022
- DOI for Tuning the magnetic phase diagram of Ni-Mn-Ga by Cr and Co substitution
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Realistic first-principles calculations of the magnetocaloric effect: applications to hcp Gd
Part of Materials Research Letters, p. 156-162, 2022
- DOI for Realistic first-principles calculations of the magnetocaloric effect: applications to hcp Gd
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Revealing the Magnetic Structure and Properties of Mn(Co,Ge)2
Part of Inorganic Chemistry, p. 17673-17681, 2022
- DOI for Revealing the Magnetic Structure and Properties of Mn(Co,Ge)2
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Part of Journal of Alloys and Compounds, 2021
- DOI for High-throughput compatible approach for entropy estimation in magnetocaloric materials: FeRh as a test case
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Data-driven design of a new class of rare-earth free permanent magnets
Part of Acta Materialia, 2021
- DOI for Data-driven design of a new class of rare-earth free permanent magnets
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Ab-initio study of the electronic structure and magnetic properties of Ce2Fe17
Part of Journal of Alloys and Compounds, 2021
- DOI for Ab-initio study of the electronic structure and magnetic properties of Ce2Fe17
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Part of The Journal of Physical Chemistry C, p. 27185-27193, 2020
- DOI for Chemical Switching of the Magnetic Coupling in a MnPc Dimer by Means of Chemisorption and Axial Ligands
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Localized versus itinerant character of 4f-states in cerium oxides
Part of Journal of Physics, 2020
Computational Design of Rare-Earth Reduced Permanent Magnets
Part of ENGINEERING, p. 148-153, 2020
- DOI for Computational Design of Rare-Earth Reduced Permanent Magnets
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High-throughput and data-mining approach to predict new rare-earth free permanent magnets
Part of Physical Review B, 2020
- DOI for High-throughput and data-mining approach to predict new rare-earth free permanent magnets
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Part of Physical Review B, 2020
Computational screening of Fe-Ta hard magnetic phases
Part of Physical Review B, 2020
Influence of antiphase boundary of the MnAl tau-phase on the energy product
Part of Physical Review Materials, 2019
The CeFe11Ti permanent magnet: a closer look at the microstructure of the compound
Part of Journal of Physics, 2019
Database of novel magnetic materials for high-performance permanent magnet development
Part of Computational materials science, p. 188-202, 2019
Tuning the magnetocrystalline anisotropy of Fe3Sn by alloying
Part of Physical Review B, 2019
Intrinsic magnetic properties of SmFe12-xVx alloys with reduced V-concentration
Part of Journal of Alloys and Compounds, p. 969-974, 2019
Ligand effects on the linear response Hubbard U: The case of transition metal phthalocyanines
Part of Journal of Physical Chemistry A, p. 3214-3222, 2019
Tuning the Magnetic Anisotropy of NiPtMnGa by Substitution and Epitaxial Strain
Part of IEEE transactions on magnetics, 2019
Functional Dirac Materials: Status and Perspectives
Part of Physica Status Solidi. Rapid Research Letters, 2018
Ni-based Heusler compounds: How to tune the magnetocrystalline anisotropy
Part of Physical Review B, 2018
Part of Physical Review Materials, 2017
- DOI for Combining electronic structure and many-body theory with large databases: A method for predicting the nature of 4 f states in Ce compounds
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On the rich magnetic phase diagram of (Ni, Co)-Mn-Sn Heusler alloys
Part of Journal of Physics D, 2016
Part of Journal of Chemical Theory and Computation, p. 1772-1785, 2016
Part of Physical Review B. Condensed Matter and Materials Physics, 2015
Part of Journal of Applied Physics, 2015
Elucidating the 3d Electronic Configuration in Manganese Phthalocyanine
Part of Journal of Physical Chemistry A, p. 927-932, 2014
Fe phthalocyanine on Co(001): Influence of surface oxidation on structural and electronic properties
Part of Physical Review B. Condensed Matter and Materials Physics, 2014
Iron porphyrin molecules on Cu(001): Influence of adlayers and ligands on the magnetic properties
Part of Physical Review B. Condensed Matter and Materials Physics, p. 174425, 2013
Ab initio study of the electronic and magnetic structure of the TiO2 rutile (110)/Fe interface
Part of Physical Review B. Condensed Matter and Materials Physics, p. 155401, 2013
Oxygen-tuned magnetic coupling of Fe-phthalocyanine molecules to ferromagnetic Co films
Part of Physical Review B. Condensed Matter and Materials Physics, p. 224424, 2013
Part of Physical Review B. Condensed Matter and Materials Physics, p. 174414, 2013
Articles, review/survey
Part of Journal of Electron Spectroscopy and Related Phenomena, p. 92-97, 2015