195 citations · 1.1k across the 25 of their papers we have counts for
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High-throughput design of all-d-metal Heusler alloys for magnetocaloric applications
Nuno M. Fortunato, Xiaoqing Li, Stephan Schönecker +6
Due to their versatile composition and customizable properties, ABC Heusler alloys have found applications in magnetic refrigeration, magnetic shape memory effects, permanent m…
Giant anomalous Hall and Nernst conductivities in magnetic all- metal Heusler alloys
Md Farhan Tanzim, Nuno Fortunato, Ilias Samathrakis +4
All- Heuslers are a category of novel compounds combining versatile functionalities such as caloric responses and spintronics with enhanced mechanical properties. Despite the pr…
High-throughput screening of Half-antiperovskites with a stacked kagome lattice
Harish K. Singh, Amit Sehrawat, Chen Shen +4
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 calculati…
Designing of Magnetic MAB Phases for Energy Applications
Chen Shen, Qiang Gao, Nuno M. Fortunato +4
Based on high-throughput density functional theory calculations, we performed screening for stable magnetic MAB compounds and predicted potential strong magnets for permanent magne…
Effect of N, C and B interstitials on the structural and magnetic properties of alloys with CuAu-structure
Ingo Opahle, Harish K. Singh, Jan Zemen +2
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 CuAu struc…
Designing rare-earth free permanent magnets in Heusler alloys via interstitial doping
Qiang Gao, Ingo Opahle, Oliver Gutfleisch +1
Based on high-throughput density functional theory calculations, we investigated the effects of light interstitial H, B, C, and N atoms on the magnetic properties of cubic Heusler…
High throughput screening for spin-gapless semiconductors in quaternary Heusler compounds
Qiang Gao, Ingo Opahle, Hongbin Zhang
Based on high throughput density functional theory calculations, we performed systematic screening for spin-gapless semiconductors (SGSs) in quaternary Heusler alloys XX 0 YZ (X, X…
Interaction of W(CO) with SiO Surfaces -- A Density Functional Study
Kaliappan Muthukumar, Ingo Opahle, Juan Shen +2
The interaction of tungsten hexacarbonyl W(CO) precursor molecules with SiO substrates is investigated by means of density functional theory calculations with and without i…
Tuning of crystal structure and magnetic properties by exceptionally large epitaxial strains
J. Buschbeck, I. Opahle, M. Richter +7
Huge deformations of the crystal lattice can be achieved in materials with inherent structural instability by epitaxial straining. By coherent growth on seven different substrates…
Jahn-Teller like origin of the tetragonal distortion in disordered Fe-Pd magnetic shape memory alloys
Ingo Opahle, Klaus Koepernik, Ulrike Nitzsche +1
The electronic structure and magnetic properties of disordered FePd alloys are investigated in the framework of density functional theory using the…
Nearest neighbor exchange in Co- and Mn-doped ZnO
Thomas Chanier, M. Sargolzaei, I. Opahle +2
We calculate the magnetic interactions between two nearest neighbor substitutional magnetic ions (Co or Mn) in ZnO by means of density functional theory and compare it with the ava…