Related papers: Spin Neural Network Potential for Magnetic Phase T…
Spin ordering in TbBaCo2O5.5 and its temperature transformation is studied. Polymorphism due to the oxygen ordering with the average content close to 5.5 is investigated. One of ceramic samples (I), in addition to the main phase ap x 2ap x…
Recent DFT calculations for Ba2CoO4 (BCO) and neutron scattering experiments for SrRuO3 (SRO) have shown that oxygen develops a magnetic polarization. Moreover, DFT calculations for these compounds also unveiled unexpected nodes in the spin…
Under operating conditions, the dynamics of water and ions confined within protonic aluminosilicate zeolite micropores are responsible for many of their properties, including hydrothermal stability, acidity and catalytic activity. However,…
Metals are traditionally considered hard matter. However, it is well known that their atomic lattices may become dynamic and undergo reconfigurations even well-below the melting temperature. The innate atomic dynamics of metals is directly…
Phase change materials are exploited in several enabling technologies such as storage class memories, neuromorphic devices and memories embedded in microcontrollers. A key functional property for these applications is the fast crystal…
Solidification governs the microstructure and, therefore, the mechanical response of metal components, yet the atomistic details of nucleation and defect formation are often difficult to determine experimentally. Molecular dynamics can…
Understanding thermal stress evolution in metal additive manufacturing (AM) is crucial for producing high-quality components. Recent advancements in machine learning (ML) have shown great potential for modeling complex multiphysics problems…
It has been proposed, that unconventional density waves (UDW) are possible candidates for systems with hidden order parameter. Unlike in conventional density waves, no periodic modulation of either the charge-, or the spin-density is…
URu2Si2 is one of the most enigmatic strongly-correlated-electron systems and offers a fertile testing ground for new concepts in condensed matter science. In spite of >30 years of intense research, no consensus on the order parameter of…
The common phase diagrams of superconducting iron pnictides show interesting material specificities in the structural and magnetic phase transitions. In some cases the two transitions are separate and second order, while in others they…
Cobalt ferrite (CoFe$_2$O$_4$) is a prototypical ferrimagnetic spinel oxide whose exceptional magnetic anisotropy, magnetoelastic coupling, and thermal stability underpin applications in spintronics, magnetic hyperthermia, energy…
We introduce a machine learning method in which energy solutions from the Schrodinger equation are predicted using symmetry adapted atomic orbitals features and a graph neural-network architecture. \textsc{OrbNet} is shown to outperform…
Pulsed Dynamic Nuclear Polarization (DNP) is currently receiving substantial interest as a means to enhance the sensitivity of nuclear magnetic resonance (NMR) and magnetic resonance imaging (MRI) by orders of magnitude. It has also…
The results of DFT supercell calculations of oxygen behavior upon the UN (001) and (110) surfaces as well as at the tilt grain boundary are presented. Oxygen adsorption, migration, incorporation into the surface N vacancies on (001) and…
We investigate magnetic properties of an $S$=1/2 quasi-one dimensional organic antiferromagnet, D-F$_{5}$PNN using magnetization measurements taken at temperatures as low as 0.5 K. Three distinct phases were observed consisting of uniform,…
We report the results of inelastic neutron scattering experiments performed with triple-axis spectrometers to investigate the low-temperature collective dynamics in the ordered phase of uranium dioxide. The results are in excellent…
The orthorhombic uranium dichalcogenide UTe$_2$ displays superconductivity below 1.7 K, with the anomalous feature of retaining 50$\%$ of normal state (ungapped) carriers, according to heat capacity data from two groups. Incoherent…
Scanning probe microscopy and spectroscopy, and more recently in combination with electron spin resonance, have allowed the direct observation of electron dynamics on the single-atom limit. The interpretation of data is strongly depending…
Highly disordered magnetism confined to individual weakly interacting vortices is detected by muon spin rotation in two different families of high-transition-temperature superconductors, but only in samples on the low-doping side of the…
Magnetic control of correlated spin systems is central to the development of next-generation spin-based technologies. Rare-earth orthoferrites provide an interesting platform in which exchange coupling between rare-earth 4f and…