Related papers: Shortcomings of meta-GGA functionals when describi…
We perform systematic density functional theory (DFT) calculations to assess the performance of various exchange-correlation potentials $V_{xc}$ in describing the chalcogenide GaM$_4$Q$_8$ lacunar spinels (M=Mo, V, Nb, Ta; Q=S, Se). We…
Cu-doped type-I germanium clathrate can exhibit dilute magnetism, including ferromagnetism, antiferromagnetism, and metamagnetic transitions up to 90 K. 63Cu NMR measurements confirm that these transitions are due to a dilute composition of…
The demagnetization and associated magnetocaloric effect in strong-weak-strong ferromagnetic trilayers, upon a reorientation of the strong ferromagnets from parallel to antiparallel magnetization, is simulated using atomistic spin dynamics.…
We consider quasi-two-dimensional gas of electrons in a typical Si-MOSFET, assuming repulsive contact interaction between electrons. Magnetisation and susceptibility are evaluated within the mean-field approach. Finite thickness of the…
Functionally graded materials (FGMs) represent a promising class of advanced materials designed with tailored microstructures to achieve optimized mechanical, thermal, and functional properties across varying gradients. The strategic…
Eleven density functionals are compared with regard to their performance for the lattice constants of solids. We consider standard functionals, such as the local-density approximation and the Perdew-Burke-Ernzerhof (PBE)…
Noncollinear magnetic moments in antiferromagnets (AFM) lead to a complex behavior of electrical transport, even to a decreasing resistivity due to an increasing temperature. Proper treatment of such phenomena is required for understanding…
The ability to control the magnetic state provides a powerful means to tune the underlying band topology, enabling transitions between distinct electronic phases and the emergence of novel quantum phenomena. In this work, we address the…
We show that many important convex matrix functions can be represented as the partial infimal projection of the generalized matrix fractional (GMF) and a relatively simple convex function. This representation provides conditions under which…
Magnetic fields have important or dominant effects in many areas of astrophysics, but have been very difficult to quantify. Spectropolarimetry from Ground State Alignment (GSA) has been suggested as a direct tracer of magnetic field in…
Kohn-Sham density functional theory (DFT) is widely used for screening color centers in semiconductors. While the Perdew-Burke-Ernzerhof (PBE) functional is efficient, it often lacks precision in describing defects. The…
The magnetic behavior of thin ferromagnetic itinerant-electron films is investigated within the strongly correlated single-band Hubbard model. For its approximate solution we apply a generalization of the modified alloy analogy (MAA) to…
Softmax function is widely used in artificial neural networks for multiclass classification, multilabel classification, attention mechanisms, etc. However, its efficacy is often questioned in literature. The log-softmax loss has been shown…
For orbital-free {\it ab initio} molecular dynamics, especially on systems in extreme thermodynamic conditions, we provide the first pseudo-potential-adapted generalized gradient approximation (GGA) functional for the non-interacting free…
Accurately predicting magnetic behavior across diverse materials systems remains a longstanding challenge due to the complex interplay of structural and electronic factors and is pivotal for the accelerated discovery and design of…
We have investigated STM images of the (110) cross-sectional surface of Mn-doped GaAs using first principles total-energy pseudopotential calculations. We focus on configurations with Mn interstitial in the uppermost surface layers. In…
Systematic experimental (vibrating sample magnetometry) and theoretical (electronic structure calculations using charge and spin self-consistent Korringa-Kohn-Rostoker Green function method) studies were performed on a series of…
The electronic structure, when restricted to the d-band approximation, is a computational model that is both efficient and useful for describing transition metals. In the absence of considering delocalized sp-states, this approximation…
We propose a range-separated hybrid exchange-correlation functional to calculate solid-state material properties. The functional mixes Hartree-Fock exchange with the semilocal exchange of the meta-generalized gradient approximation…
Effects of conduction electrons on magnetization dynamics, represented by spin torques, are calculated microscopically in the first order in spatial gradient and time derivative of magnetization. Special attention is paid to the so-called…