اشترك بالحزمة الذهبية واحصل على وصول غير محدود شمرا أكاديميا
تسجيل مستخدم جديدMapping Skyrmion Stability in Uniaxial Lacunar Spinel Magnets from First-Principles
196
0
0.0
(
0
)
اسأل ChatGPT حول البحث
ﻻ يوجد ملخص باللغة العربية
The identification of general principles for stabilizing magnetic skyrmion phases in bulk materials over wide ranges of temperatures is a prerequisite to the development of skyrmion-based spintronic devices. Lacunar spinels with the formula GaM4X8 with M=V, Mo; X=S, Se are a convenient case study towards this goal as they are some of the first bulk systems suggested to host equilibrium chiral skyrmions far from the paramagnetic transition. We derive the magnetic phase diagrams likely to be observed in these materials, accounting for all possible magnetic interactions, and prove that skyrmion stability in the lacunar spinels is a general consequence of their crystal symmetry rather than the details of the material chemistry. Our results are consistent with all experimental reports in this space and demonstrate that the differences in the phase diagrams of particular spinel chemistries are determined by magnetocrystalline anisotropy, up to a normalization factor. We conclude that skyrmion formation over wide ranges of temperatures can be expected in all lacunar spinels, as well as in a wide range of uniaxial systems with low magnetocrystalline anisotropy.
قيم البحث
اقرأ أيضاً
We apply the self-interaction corrected local spin density %(SIC-LSD) approximation to study the electronic structure and magnetic properties of the spinel ferrites MnFe$_{2}$O$_{4}$, Fe$_{3}$O$_{4}$, CoFe$_{2}$O$_{4}$, and NiFe$_{2}$O$_{4}$. We conc
entrate on establishing the nominal valence of the transition metal elements and the ground state structure, based on the study of various valence scenarios for both the inverse and normal spinel structures for all the systems. For both structures we find all the studied compounds to be insulating, but with smaller gaps in the normal spinel scenario. On the contrary, the calculated spin magnetic moments and the exchange splitting of the conduction bands are seen to increase dramatically when moving from the inverse spinel structure to the normal spinel kind. We find substantial orbital moments for NiFe$_{2}$O$_{4}$ and CoFe$_{2}$O$_{4}$.
The ab-initio theory of low-field electronic transport properties such as carrier mobility in semiconductors is well-established. However, an equivalent treatment of electronic fluctuations about a non-equilibrium steady state, which are readily prob
ed experimentally, remains less explored. Here, we report a first-principles theory of electronic noise for warm electrons in semiconductors. In contrast with typical numerical methods used for electronic noise, no adjustable parameters are required in the present formalism, with the electronic band structure and scattering rates calculated from first-principles. We demonstrate the utility of our approach by applying it to GaAs and show that spectral features in AC transport properties and noise originate from the disparate time scales of momentum and energy relaxation, despite the dominance of optical phonon scattering. Our formalism enables a parameter-free approach to probe the microscopic transport processes that give rise to electronic noise in semiconductors.
The temperature dependent effective potential (TDEP) method is generalized beyond pair interactions. The second and third order force constants are determined consistently from ab initio molecular dynamics simulations at finite temperature. The relia
bility of the approach is demonstrated by calculations of the Mode Gruneisen parameters for Si. We show that the extension of TDEP to higher order allows for an efficient calculation of the phonon life time, in Si as well as in $epsilon$-FeSi, a system that exhibits anomalous softening with temperature.
We compute the thermal conductivity of water within linear response theory from equilibrium molecular dynamics simulations, by adopting two different approaches. In one, the potential energy surface (PES) is derived on the fly from the electronic gro
und state of density functional theory (DFT) and the corresponding analytical expression is used for the energy flux. In the other, the PES is represented by a deep neural network (DNN) trained on DFT data, whereby the PES has an explicit local decomposition and the energy flux takes a particularly simple expression. By virtue of a gauge invariance principle, established by Marcolongo, Umari, and Baroni, the two approaches should be equivalent if the PES were reproduced accurately by the DNN model. We test this hypothesis by calculating the thermal conductivity, at the GGA (PBE) level of theory, using the direct formulation and its DNN proxy, finding that both approaches yield the same conductivity, in excess of the experimental value by approximately 60%. Besides being numerically much more efficient than its direct DFT counterpart, the DNN scheme has the advantage of being easily applicable to more sophisticated DFT approximations, such as meta-GGA and hybrid functionals, for which it would be hard to derive analytically the expression of the energy flux. We find in this way, that a DNN model, trained on meta-GGA (SCAN) data, reduce the deviation from experiment of the predicted thermal conductivity by about 50%, leaving the question open as to whether the residual error is due to deficiencies of the functional, to a neglect of nuclear quantum effects in the atomic dynamics, or, likely, to a combination of the two.
The Hugoniot curves for shock-compressed molybdenum with initial porosities of 1.0, 1.26, 1.83, and 2.31 are theoretically investigated. The method of calculations combines the first-principles treatment for zero- and finite-temperature electronic co
ntribution and the mean-field-potential approach for the ion-thermal contribution to the total free energy. Our calculated results reproduce the Hugoniot properties of porous molybdenum quite well. At low porosity, in particular, the calculations show a complete agreement with the experimental measurements over the full range of data. For the two large porosity values of 1.83 and 2.31, our results are well in accord with the experimental data points up to the particle velocity of 3.5 km/s, and tend to overestimate the shock-wave velocity and Hugoniot pressure when further increasing the particle velocity. In addition, the temperature along the principal Hugoniot is also extensively investigated for porous molybdenum.
سجل دخول لتتمكن من نشر تعليقات
التعليقات
جاري جلب التعليقات
سجل دخول لتتمكن من متابعة معايير البحث التي قمت باختيارها
