We use combine high resolution neutron diffraction (HRPD) with density functional theory (DFT) to investigate the exchange striction at the Curie temperature (TC) of Fe2P and to examine the effect of boron and carbon doping on the P site. We find a s
ignificant contraction of the basal plane on heating through TC with a simultaneous increase of the c-axis that results in a small overall volume change of ~0.01%. At the magnetic transition the FeI-FeI distance drops significantly and becomes shorter than FeI-FeII . The shortest metal-metalloid (FeI-PI) distance also decreases sharply. Our DFT model reveals the importance of the latter as this structural change causes a redistribution of the FeI moment along the c-axis (Fe-P chain). We are able to understand the site preference of the dopants, the effect of which can be linked to the increased moment on the FeI-site, brought about by strong magneto-elasticity and changes in the electronic band structure.
We use neutron diffraction, magnetometry and low temperature heat capacity to probe giant magneto-elastic coupling in CoMnSi-based antiferromagnets and to establish the origin of the entropy change that occurs at the metamagnetic transition in such c
ompounds. We find a large difference between the electronic density of states of the antiferromagnetic and high magnetisation states. The magnetic field-induced entropy change is composed of this contribution and a significant counteracting lattice component, deduced from the presence of negative magnetostriction. In calculating the electronic entropy change, we note the importance of using an accurate model of the electronic density of states, which here varies rapidly close to the Fermi energy.
Using high resolution neutron diffraction and capacitance dilatometry we show that the thermal evolution of the helimagnetic state in CoMnSi is accompanied by a change in inter-atomic distances of up to 2%, the largest ever found in a metallic magnet
. Our results and the picture of competing exchange and strongly anisotropic thermal expansion that we use to understand them sheds light on a new mechanism for large magnetoelastic effects that does not require large spin-orbit coupling.
