MuFinder: A program to determine and analyse muon stopping sites

Significant progress has recently been made in calculating muon stopping sites using density functional theory. The technique aims to address two of the most common criticisms of the muon-spin spectroscopy (μ+SR) technique, namely, where in the sample does the muon stop, and what is its effect on its local environment. We have designed and developed a program called MuFinder that enables users to carry out these calculations through a simple graphical user interface (GUI). The procedure for calculating muon sites by generating initial muon positions, relaxing the structures, and then clustering and analysing the resulting candidate sites, can be done entirely within the GUI. The local magnetic field at the muon site can also be computed, allowing the connection between the muon sites obtained and experiment to be made. MuFinder will make these computations significantly more accessible to non-experts and help to establish muon site calculations as a routine part of μ+SR experiments

Asymmetric phase diagram and dimensional crossover in a system of spin-1/2 dimers under applied hydrostatic pressure

We present the magnetic and structural properties of [Cu(pyrazine)$_{0.5}$(glycine)]ClO$_4$ under applied pressure. As previously reported, at ambient pressure this material consists of quasi-two-dimensional layers of weakly coupled antiferromagnetic dimers which undergo Bose-Einstein condensation of triplet excitations between two magnetic field-induced quantum critical points (QCPs). The molecular building blocks from which the compound is constructed give rise to exchange strengths that are considerably lower than those found in other $S = 1/2$ dimer materials, which allows us to determine the pressure evolution of the entire field-temperature magnetic phase diagram using radio-frequency magnetometry. We find that a distinct phase emerges above the upper field-induced transition at elevated pressures and also show that an additional QCP is induced at zero-field at a critical pressure of $p_{\rm c} = 15.7(5)$ kbar. Pressure-dependent single-crystal X-ray diffraction and density functional theory calculations indicate that this QCP arises primarily from a dimensional crossover driven by an increase in the interdimer interactions between the planes. While the effect of quantum fluctuations on the lower field-induced transition is enhanced with applied pressure, quantum Monte Carlo calculations suggest that this alone cannot explain an unconventional asymmetry that develops in the phase diagram.Comment: Submitted to Phys. Rev.

Megahertz dynamics in skyrmion systems probed with muon-spin relaxation

We present longitudinal-field muon-spin relaxation (LF μ SR ) measurements on two systems that stabilize a skyrmion lattice (SkL): Cu 2 OSeO 3 , and Co x Zn y Mn 20 − x − y for ( x , y ) = ( 10 , 10 ) , (8, 9), and (8, 8). We find that the SkL phase of Cu 2 OSeO 3 exhibits emergent dynamic behavior at megahertz frequencies, likely due to collective excitations, allowing the SkL to be identified from the μ SR response. From measurements following different cooling protocols and calculations of the muon stopping site, we suggest that the metastable SkL is not the majority phase throughout the bulk of this material at the fields and temperatures where it is often observed. The dynamics of bulk Co 8 Zn 9 Mn 3 are well described by ≃ 2 GHz excitations that reduce in frequency near the critical temperature, while in Co 8 Zn 8 Mn 4 we observe similar behavior over a wide range of temperatures, implying that dynamics of this kind persist beyond the SkL phase

Asymmetric phase diagram and dimensional crossover in a system of spin-spin- 1/2 dimers under applied hydrostatic pressure

We present the magnetic and structural properties of [Cu(pyrazine)0.5 (glycine)]ClO4 under applied pressure. As previously reported, at ambient pressure this material consists of quasi-two-dimensional layers of weakly coupled antiferromagnetic dimers which undergo Bose-Einstein condensation of triplet excitations between two magnetic field-induced quantum critical points (QCPs). The molecular building blocks from which the compound is constructed give rise to exchange strengths that are considerably lower than those found in other S=1/2 dimer materials, which allows us to determine the pressure evolution of the entire field-temperature magnetic phase diagram using radio-frequency magnetometry. We find that a distinct phase emerges above the upper field-induced transition at elevated pressures and also show that an additional QCP is induced at zero-field at a critical pressure of pc=15.7(5),kbar. Pressure-dependent single-crystal X-ray diffraction and density functional theory calculations indicate that this QCP arises primarily from a dimensional crossover driven by an increase in the interdimer interactions between the planes. While the effect of quantum fluctuations on the lower field-induced transition is enhanced with applied pressure, quantum Monte Carlo calculations suggest that this alone cannot explain an unconventional asymmetry that develops in the phase diagram

Non-collinear spin in electronic structure calculations

Non-collinear spin materials are an exciting class of materials that are of great interest from both a fundamental materials science point of view and also with their possible applications in energy-efficient technological devices. Here we introduce non-collinear magnetism, in particular how to describe the electronic structure of materials with non-collinear magnetically ordered spin structures giving insight as to why it happens. Additionally, the use of electronic structure calculations is ubiquitous in current materials science research, commonly used by both theoretical and experimental researchers; we, therefore, detail how non-collinear magnetism is incorporated into the most commonly used electronic structure method, density functional theory