Hard and soft materials: Putting consistent van der Waals density functionals to work

We present the idea and illustrate potential benefits of having a tool chain of closely related regular, unscreened and screened hybrid exchange-correlation (XC) functionals, all within the consistent formulation of the van der Waals density functional (vdW-DF) method [JPCM 32, 393001 (2020)]. Use of this chain of nonempirical XC functionals allows us to map when the inclusion of truly nonlocal exchange and of truly nonlocal correlation is important. Here we begin the mapping by addressing hard and soft material challenges: magnetic elements, perovskites, and biomolecular problems. We also predict the structure and polarization for a ferroelectric polymer. To facilitate this work and future broader explorations, we present a stress formulation for spin vdW-DF and illustrate the use of a simple stability-modeling scheme. The modeling supplements DFT (with a specific XC functional) by asserting whether the finding of a soft mode (an imaginary-frequency vibrational mode, ubiquitous in perovskites and soft matter) implies an actual DFT-based prediction of a low-temperature transformation.

Non-monotonic variation of the Kramers point band gap with increasing magnetic doping in BiTeI

Polar Rashba-type semiconductor BiTeI doped with magnetic elements constitutes one of the most promising platforms for the future development of spintronics and quantum computing thanks to the combination of strong spin-orbit coupling and internal ferromagnetic ordering. The latter originates from magnetic impurities and is able to open an energy gap at the Kramers point (KP gap) of the Rashba bands. In the current work using angle-resolved photoemission spectroscopy (ARPES) we show that the KP gap depends non-monotonically on the doping level in case of V-doped BiTeI. We observe that the gap increases with V concentration until it reaches 3% and then starts to mitigate. Moreover, we find that the saturation magnetisation of samples under applied magnetic field studied by superconducting quantum interference device (SQUID) magnetometer has a similar behaviour with the doping level. Theoretical analysis shows that the non-monotonic behavior can be explained by the increase of antiferromagnetic coupled atoms of magnetic impurity above a certain doping level. This leads to the reduction of the total magnetic moment in the domains and thus to the mitigation of the KP gap as observed in the experiment. These findings provide further insight in the creation of internal magnetic ordering and consequent KP gap opening in magnetically-doped Rashba-type semiconductors.

Ferrimagnetic–ferromagnetic phase transition in Mn4N films favored by non-magnetic In doping

The ferrimagnet Mn4N forms a family of compounds useful in spintronics. In a compound comprising non-magnetic and magnetic elements, one basically expects the compound to become ferromagnetic when the proportion of the magnetic element increases. Conversely, one does not expect ferromagnetism when the proportion of the non-magnetic element increases. Surprisingly, Mn4N becomes ferromagnetic at room temperature when the Mn content is decreased by the addition of In atoms, a non-magnetic element. X-ray magnetic circular dichroism measurement reveals that the magnetic moment of Mn atoms at face-centered sites, Mn(II), reverses between x = 0.15 and 0.27 and aligns parallel to that of Mn atoms at corner sites, Mn(I), at x = 0.27 and 0.41. The sign of the anomalous Hall resistivity also changes between x = 0.15 and 0.27 in accordance with the reversal of the magnetic moment of the Mn(II) atoms. These results are interpreted from first-principles calculation that the magnetic moment of Mn(II) sites which are the nearest neighbors to the In atom align to that of Mn(I) sites.

Some features of magnetic elements at Trivandrum and Annamalainagar, situated near the geomagnetic equator in the Indian Peninsula

The Sq diurnal variation in H at Trivandrum and Annamalainagar are found to be large compared with those at Alibag. The quiet day range in H at Trivandrum in the month of March is abnormally large. Though the Sq variations in V at Trivandrum are not abnormal they are larger than those at Annamalainagar and Alibag. The response of the H elements to disturbance at Trivandrum, Annamalainagar as well as Alibag are similar in sense. But the V element at Annamalainagar shows a difference in its response to disturbance. When the V elements at both Alibag and Trivandrum show an increase in numerical magnitude the V element at Annamalainagar shows a decrease and vice versa. When the magnitudes of disturbance are examined they are found to be almost the same in the H element at all the observatories (including Alibag) during night hours. But during the day the magnitudes of disturbance in H element at Trivandrum and Annamalainagar are always greater than that at Alibag, a station away from the geomagnetic equator. Effects of disturbance in the V element are greatest at Trivandrum both during the day as well as the night. The lines of force of an average disturbance field in a longitudinal plane over the region of the Indian Peninsula appear to be smooth curves with their concave side turned upwards, their turning points occurring between Annamalainagar and Alibag during the day and close to Alibag in the night.

ON MINIMIZATION OF IMPACT OF MAGNETIC ELEMENTS ADJUSTMENT TOLERANCES ON BEAM ORBIT DEVIATIONS IN SYNCHROTRONS

Рассматривается задача минимазации отклонений орбиты пучка заряженных частиц в синхротронах, вызванной погрешностью юстировки квадруполей. Разработан метод оптимизации траектории орбиты, основанный на применении роевых вычислений и метода градиентного спуска. Приведены результаты численных экспериментов. The problem of minimizing the deviations of the orbit of a beam of charged particles in synchrotrons caused by the alignment error of the quadrupoles is considered. A method for optimizing the orbit trajectory based on the use of swarm computations and the gradient descent method has been developed. The results of numerical experiments are presented.

Non-monotonic variation of the Kramers point band gap with increasing magnetic doping in BiTeI

Polar Rashba-type semiconductor BiTeI doped with magnetic elements constitutes one of the most promising platforms for the future development of spintronics and quantum computing thanks to the combination of strong spin-orbit coupling and internal ferromagnetic ordering. The latter originates from magnetic impurities and is able to open an energy gap at the Kramers point (KP gap) of the Rashba bands. In the current work using angle-resolved photoemission spectroscopy (ARPES) we show that the KP gap depends non-monotonically on the doping level in case of V-doped BiTeI. We observe that the gap increases with V concentration until it reaches 3% and then starts to mitigate. Moreover, we find that the saturation magnetisation of samples under applied magnetic field studied by superconducting quantum interference device (SQUID) magnetometer has a similar behaviour with the doping level. Theoretical analysis shows that the non-monotonic behavior can be explained by the increase of antiferromagnetic coupled atoms of magnetic impurity above a certain doping level. This leads to the reduction of the total magnetic moment in the domains and thus to the mitigation of the KP gap as observed in the experiment. These findings provide further insight in the creation of internal magnetic ordering and consequent KP gap opening in magnetically-doped Rashba-type semiconductors.

Stellar Turbulent Convection: The Multiscale Nature of the Solar Magnetic Signature

The multiscale dynamics associated with turbulent convection present in physical systems governed by very high Rayleigh numbers still remains a vividly disputed topic in the community of astrophysicists, and in general, among physicists dealing with heat transport by convection. The Sun is a very close star for which detailed observations and estimations of physical properties on the surface, connected to the processes of the underlying convection zone, are possible. This makes the Sun a unique natural laboratory in which to investigate turbulent convection in the hard turbulence regime, a regime typical of systems characterized by high values of the Rayleigh number. In particular, it is possible to study the geometry of convection using the photospheric magnetic voids (or simply voids), the quasi-polygonal quiet regions nearly devoid of magnetic elements, which cover the whole solar surface and which form the solar magnetic network. This work presents the most extensive statistics, both in the spatial scales studied (1–80 Mm) and in the temporal duration (SC 23 and SC 24), to investigate the multiscale nature of solar magnetic patterns associated with the turbulent convection of our star. We show that the size distribution of the voids, in the 1–80 Mm range, for the 317,870 voids found in the 692 analyzed magnetograms, is basically described by an exponential function.