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International scientists discovered that magnetostriction significantly influences muon localization in certain materials, overturning previous assumptions in muon spectroscopy. This breakthrough, achieved through advanced simulations, sheds light on the magnetic phase transitions in manganese oxide and has implications for studying similar materials.
But a new study led by scientists in Italy, Switzerland, UK, and Germany has found that, at least for some materials, that is not the end of the story: the muon site can change due to a well-known but previously neglected effect, magnetostriction. have been using density-functional theory simulations for at least a decade to find muon sites.
The problem, he explains, was the contradiction between the expectation to find the muon in a high symmetry position, and its well-known tendency to make bonds with oxygen atoms. The antiferromagnetic order of the material reduces the symmetry, and the position close to the oxygen atoms becomes incompatible with experiments.
“We used a state-of-the-art method called DFT+U+V, which was very important to make simulations more accurate,” explains Iurii Timrov, a scientist in the Laboratory for Materials Simulations at PSI and co-author of the study.
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