Related papers: Can a half-metallic zincblende-type structure be s…
We report a combined theoretical and experimental investigation of half-metallic ferromagnetism in equiatomic quaternary Heusler alloy CoRuMnSi. Room temperature XRD analysis reveals that the alloy crystallizes in L21 disorder instead of…
An antiferromagnetic metal with two-dimensional triangular network offers a unique playground of intriguing magneto-transport properties and functionalities stemming from interplay between conducting electrons and intricate magnetic phases.…
The magnetic and structural properties of MnAs are studied with ab initio methods, and by mapping total energies onto a Heisenberg model. The stability of the different phases is found to depend mainly on the volume and on the amount of…
We present a systematic benchmark of MACE potentials for iron-nickel alloys, focusing on structural, elastic, magnetic, and finite-temperature properties relevant to phase stability. The reference dataset comprises spin-polarized PBE…
We predict intrinsic half-metallicity in armchair boron nitride nanoribbons (ABNNRs) via edge fluorination. The stability, electronic and magnetic properties of bare and edge fluorinated ABNNRs have been systematically analyzed by means of…
For the study of ferromagnetic materials which are compatible with group-IV semiconductor spintronics, we demonstrate control of the ferromagnetic properties of Heusler-alloys Fe_3-xMn_xSi epitaxially grown on Ge(111) by tuning the Mn…
Monte Carlo simulations, supplemented by ab initio calculations, shed light into the energetics and thermodynamic stability of nanostructured amorphous carbon. The interaction of the embedded nanocrystals with the host amorphous matrix is…
The half-Heusler alloy NiMnSb is one of the local-moment ferromagnets with unique properties for future applications. Band structure calculations predict exclusively majority bands at the Fermi level, thus indicating {100%} spin…
We examine the existence of semimetallic spin-density wave states in iron pnictides. In the experimentally observed metallic spin-density wave state, the symmetry-protected Dirac cones are located away from the Fermi surface giving rise to…
We propose a concept of half-semiconductor antiferromagnets in which both spin-polarized valence and conduction bands belong to the same spin channel with completely compensated spontaneous magnetization. Using density functional theory…
The unconventional Si-compatible ferroelectricity in hafnia-based systems, which becomes robust only at nanoscopic sizes, has attracted a lot of interest. While a metastable polar orthorhombic (o-) phase (Pca21) is widely regarded as the…
Zinc alloys are recognised for their excellent biocompatibility and favourable corrosion rates, making them suitable for bioabsorbable implants. However, their mechanical properties necessitate improvement to fulfil the rigorous…
This paper explores the potential for spin-triplet superconductivity in molecular beam epitaxy grown PbTe/SnTe semiconductor heterostructures. We present convincing evidence for spin-triplet pairing by soft point-contact spectroscopy…
Experimentally discovered compounds in the iron-nitrogen system belong to the low concentration part of the Fe-N phase diagram. In our paper, which is based on ab initio calculations we have studied formation and stability of high-pressure…
We use density-functional theoretical methods to examine the recent prediction, based on a mean-field solution of the Zener model, that diamond doped by Mn (with spin S=5/2) would be a dilute magnetic semiconductor that remains…
The diamond and zinc-blende semiconductors are well-known and have been widely studied for decades. Yet, their electronic structure still surprises with unexpected topological properties of the valence bands. In this joint theoretical and…
Group-IV monochalcogenides have attracted much attention due to their potential of ferroelectric and multiferroic properties. Recently, centrosymmetric gamma-phase GeSe in a double-layer honeycomb lattice has been theoretically predicted,…
We present the rational design scheme intended to provide the stable high spin-polarization at the interfaces of the magneto-resistive junctions by fulfilling the criteria of structural and chemical compatibilities at the interface. This…
We propose a strategy to obtain conducting organic materials with fully spin-polarized Fermi surface, lying at a singular flat band, with antiferromagnetically coupled magnetic moments that reside in pi-orbitals of nanographenes. We…
Based on results of density functional theory (DFT) calculations with the local spin density approximation (LSDA) and the generalized gradient approximation (GGA), we propose a new magnetic material, CsCl-type FeSe. The calculations reveal…