Related papers: Shortcomings of meta-GGA functionals when describi…
We discuss the application of the density functional theory in the local density approximation (LDA) near a ferromagnetic quantum critical point. The LDA fails to describe the critical fluctuations in this regime. This provides a…
The orbital and spin magnetic moments, and the X-ray-magnetic circular-dichroism (XMCD) spectra at the $M_{4,5}$ edges of the U atoms in a UAs/Co multilayer and in an $\alpha$-U film are calculated within the framework of the…
The rapid progress in antiferromagnetic and altermagnetic spintronics has led to increased interest in magnetic materials with vanishing net magnetization but strong spin-dependent transport properties. As thin films of such materials…
We analyze the methodology and the performance of subsystem density functional theory (DFT) with meta-generalized gradient approximation (meta-GGA) exchange-correlation functionals for non-bonded systems. Meta-GGA functionals depend on the…
We report calculations indicating the presence of a surface magnetic moment for Rh(001), motivated by the detection of a finite moment by magnetic linear dichroism experiments. We show that, while the density functional with the local…
The experimental data available up to date in literature corresponding to the paramagnetic - spin density wave transition in nonsuperconducting LaOFeAs are discussed. In particular, we pay attention that upon spin density wave transition…
For various two dimensional non linear $\sigma$ models, we present a direct comparison between the $\beta$ functions computed with the $2+\epsilon$ renormalization group and the $\beta$ functions measured by Monte Carlo simulations. The…
First principles total-energy pseudopotential calculations have been performed to investigate STM images of the (110) cross-sectional surface of Mn-doped GaAs. We have considered configurations with Mn in interstitial positions in the…
We compare different approximation schemes for investigating ferromagnetism in the periodic Anderson model. The use of several approximations allows for a detailed analysis of the implications of the respective methods, and also of the…
Medical imaging datasets are inherently high dimensional with large variability and low sample sizes that limit the effectiveness of deep learning algorithms. Recently, generative adversarial networks (GANs) with the ability to synthesize…
Estimating counterfactual outcomes from time-series observations is crucial for effective decision-making, e.g. when to administer a life-saving treatment, yet remains significantly challenging because (i) the counterfactual trajectory is…
We investigate subclasses of generalized Bernstein functions related to complete Bernstein and Thorin-Bernstein functions. Representations in terms of incomplete beta and gamma as well as hypergeometric functions are presented. Several…
The magnetic and electronic structures of $3d$ impurity atoms from Sc to Zn in ferromagnetic body-centered cubic iron are investigated using the all-electron full-potential linearized augmented plane-wave method based on the generalized…
We investigate a highly-nonlocal generalization of the Lindhard function, given by the jellium-with-gap model. We find a band-gap-dependent gradient expansion of the kinetic energy, which performs noticeably well for large atoms. Using the…
The magnetization behaviors of GdMn2Ge2 and TbMn2Ge2 in the bulk and in the fine particles obtained by high-energy ball-milling are compared. Pronounced modificayions in the spontaneous, remnent and high-field magnetization in the fine…
A ferromagnetic gyroscope (FG) is a ferromagnet whose angular momentum is dominated by electron spin polarization and that will precess under the action of an external torque, such as that due to a magnetic field. Here we model and analyze…
We investigate the mechanism behind the breakdown of the compensation of large magnetic moments leading to weak ferromagnetism. For this we use first-principles calculations within density functional theory and we focus on the weak…
We combine a regularized variant of the strongly constrained and appropriately normed semilocal density functional [J. Sun, A. Ruzsinszky, and J. P. Perdew, Phys. Rev. Lett. 115, 036402 (2015)] with the latest generation semi-classical…
We have performed density functional theory calculations of graphene decorated with carbon adatoms, which bind at the bridge site of a C--C bond. Earlier studies have shown that the C adatoms have magnetic moments and have suggested the…
The $\vartheta$-MGGA class of density functionals is formally reformulated as Hessian-level meta-generalized gradient approximations (HL-MGGAs). In contrast to standard meta-GGAs that rely on the orbital-dependent kinetic-energy density or…