Heike C. Herper
YOU?
Author Swipe
View article: <i>M</i> Fe <sub>6</sub> <i>X</i> <sub>4</sub> system ( <i>M</i> = Mg, Sc, Zr; <i>X</i> = Al, Si, P, Ga, Ge, In, Sn, Sb) as possible ‘gap’ magnets
<i>M</i> Fe <sub>6</sub> <i>X</i> <sub>4</sub> system ( <i>M</i> = Mg, Sc, Zr; <i>X</i> = Al, Si, P, Ga, Ge, In, Sn, Sb) as possible ‘gap’ magnets Open
LiFe6Ge4, with a theoretically predicted saturation magnetization of 1 T, a magnetocrystalline anisotropy energy of 1.78 MJ/m3 and a Curie temperature of 620 K was suggested to be a promising permanent magnet as an outcome of a data-mining…
View article: Giant magnetocaloric effect in the (Mn,Fe)NiSi-system
Giant magnetocaloric effect in the (Mn,Fe)NiSi-system Open
The search for energy-efficient and environmentally friendly cooling technologies is a key driver for the development of magnetic refrigeration based on the magnetocaloric effect (MCE). This phenomenon arises from the interplay between mag…
View article: Role of pressure-induced stacking faults on the magnetic properties of gadolinium
Role of pressure-induced stacking faults on the magnetic properties of gadolinium Open
Experimental data show that under pressure, Gd goes through a series of structural transitions hcp→Sm-type (close-packed rhombohedral) →dhcp that is accompanied by a gradual decrease of the Curie temperature and magnetization till the coll…
View article: The role of pressure-induced stacking faults on the magnetic properties of gadolinium
The role of pressure-induced stacking faults on the magnetic properties of gadolinium Open
Experimental data show that under pressure, Gd goes through a series of structural transitions hcp to Sm-type (close-packed rhombohedral) to dhcp that is accompanied by a gradual decrease of the Curie temperature and magnetization till the…
View article: Giant magnetocaloric effect in the (Mn,Fe)NiSi-system
Giant magnetocaloric effect in the (Mn,Fe)NiSi-system Open
The search for energy-efficient and environmentally friendly cooling technologies is a key driver for the development of magnetic refrigeration based on the magnetocaloric effect (MCE). This phenomenon arises from the interplay between mag…
View article: Exploration of all-<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:mn>3</mml:mn><mml:mi>d</mml:mi></mml:math> Heusler alloys for permanent magnets: An <i>ab initio</i> based high-throughput study
Exploration of all- Heusler alloys for permanent magnets: An <i>ab initio</i> based high-throughput study Open
Heusler alloys have attracted interest in various fields of functional materials since their properties can quite easily be tuned by composition. Here, we have investigated the relatively new class of all-3d Heusler alloys in view of their…
View article: Exploration of all-3d Heusler alloys for permanent magnets: an ab initio based high-throughput study
Exploration of all-3d Heusler alloys for permanent magnets: an ab initio based high-throughput study Open
Heusler alloys have attracted interest in various fields of functional materials since their properties can quite easily be tuned by composition. Here, we have investigated the relatively new class of all-3d Heusler alloys in view of its p…
View article: CSD 2195859: Experimental Crystal Structure Determination
CSD 2195859: Experimental Crystal Structure Determination Open
An entry from the Inorganic Crystal Structure Database, the world’s repository for inorganic crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely availabl…
View article: Revealing the Magnetic Structure and Properties of Mn(Co,Ge)<sub>2</sub>
Revealing the Magnetic Structure and Properties of Mn(Co,Ge)<sub>2</sub> Open
The atomic and magnetic structures of Mn(Co,Ge)2 are reported herein. The system crystallizes in the space group P63/mmc as a superstructure of the MgZn2-type structure. The system exhibits two magnetic transitions with associated magnetic…
View article: Fe<sub>2</sub>C- and Mn<sub>2</sub>(W/Mo)B<sub>4</sub>-based rare-earth-free permanent magnets as a result of the high-throughput and data-mining search
Fe<sub>2</sub>C- and Mn<sub>2</sub>(W/Mo)B<sub>4</sub>-based rare-earth-free permanent magnets as a result of the high-throughput and data-mining search Open
A high-throughput and data-mining search for rare-earth-free permanent magnets is reported for materials containing a 3d and p-element of the Periodic Table. Three of the most promising compounds, Fe2C, Mn2MoB4, and Mn2WB4, were investigat…
View article: Realistic first-principles calculations of the magnetocaloric effect: applications to hcp Gd
Realistic first-principles calculations of the magnetocaloric effect: applications to hcp Gd Open
We present an efficient computational approach to evaluate field-dependent entropy of magnetocaloric materials from ab-initio methods. The temperature dependence is reported for the entropy change, specific heat and magnetization for hcp G…
View article: Tuning the magnetic phase diagram of Ni-Mn-Ga by Cr and Co substitution
Tuning the magnetic phase diagram of Ni-Mn-Ga by Cr and Co substitution Open
Ni-Mn-based Heusler alloys have a high technical potential related to a large change of magnetization at the structural phase transition. These alloys show a subtle dependence of magnetic properties and structural phase stability on compos…
View article: Chemical Switching of the Magnetic Coupling in a MnPc Dimer by Means of Chemisorption and Axial Ligands
Chemical Switching of the Magnetic Coupling in a MnPc Dimer by Means of Chemisorption and Axial Ligands Open
We present an ab initio density functional theory study of the magnetic properties of manganese phthalocyanine dimers, where we focus on the magnetic coupling between the Mn centers and on how it is affected by external factors like chemis…
View article: High-throughput compatible approach for entropy estimation in magnetocaloric materials: FeRh as a test case
High-throughput compatible approach for entropy estimation in magnetocaloric materials: FeRh as a test case Open
Aiming to predict new materials for magnetic refrigeration from high-throughput calculations asks for an accurate, transferable, and resource-wise balanced approach. Here, we analyze the influence of various approximations on the calculati…
View article: High-throughput and data-mining approach to predict new rare-earth free permanent magnets
High-throughput and data-mining approach to predict new rare-earth free permanent magnets Open
We present an application of a high-throughput search of new rare-earth free\npermanent magnets focusing on 3d-5d transition metal compounds. The search\ninvolved a part of the ICSD database (international crystallographic structural\ndata…
View article: Computational screening of Fe-Ta hard magnetic phases
Computational screening of Fe-Ta hard magnetic phases Open
In this paper, we perform a systematic calculation of the Fe-Ta phase diagram to discover hard magnetic phases. By using structure prediction methods based on evolutionary algorithms, we identify two energetically stable magnetic structure…
View article: Computational Design of the Rare-Earth Reduced Permanent Magnets
Computational Design of the Rare-Earth Reduced Permanent Magnets Open
ABSTRACT Multiscale simulation is a key research tool for the quest for new permanent magnets. Starting with first principles methods, a sequence of simulation methods can be applied to calculate the maximum possible coercive field and exp…
View article: Computational Design of the Rare-Earth Reduced Permanent Magnets
Computational Design of the Rare-Earth Reduced Permanent Magnets Open
ABSTRACT Multiscale simulation is a key research tool for the quest for new permanent magnets. Starting with first principles methods, a sequence of simulation methods can be applied to calculate the maximum possible coercive field and exp…
View article: A polaron cloud of correlated electron states in ceria
A polaron cloud of correlated electron states in ceria Open
The electronic structure of cerium oxide is investigated here using a combination of ab initio one-electron theory and many-body physics, with emphasis on the nature of the 4f electron shell of cerium ions. We propose to use the hybridizat…
View article: A TbPc$_2$ molecule in close up: A new look at STM measurements from ab-initio perspective
A TbPc$_2$ molecule in close up: A new look at STM measurements from ab-initio perspective Open
With recent advances in the areas of nanostructures fabrication and molecular spintronics the idea of using single molecule magnets (SMMs) as building blocks for the next generation electronic devices becomes viable. SMMs represent a famil…
View article: Erratum: Iron porphyrin molecules on Cu(001): Influence of adlayers and ligands on the magnetic properties [Phys. Rev. B <b>87</b>, 174425 (2013)]
Erratum: Iron porphyrin molecules on Cu(001): Influence of adlayers and ligands on the magnetic properties [Phys. Rev. B <b>87</b>, 174425 (2013)] Open
We detected a misprint in the legend of Fig. 8 of our paper.The notations of the xy and x 2 -y 2 states are interchanged.Correctly, the fully occupied states marked by the full red lines in Fig. 8 are the xy states, whereas the x 2 -y 2 st…
View article: Ni-based Heusler compounds: How to tune the magnetocrystalline anisotropy
Ni-based Heusler compounds: How to tune the magnetocrystalline anisotropy Open
Tailoring and controlling magnetic properties is an important factor for\nmaterials design. Here, we present a case study for Ni-based Heusler compounds\nof the type Ni$_2$YZ with Y = Mn, Fe, Co and Z = B, Al, Ga, In, Si, Ge, Sn\nbased on …