Related papers: Shortcomings of meta-GGA functionals when describi…
Magnetic moments near zigzag edges in graphene allow complex nanostructures with customised spin properties to be realised. However, computational costs restrict theoretical investigations to small or perfectly periodic structures. Here we…
The performance of two modern density-functionals, HSE06 and TB-mBJ, on predicting electronic structures of metal oxides, chalcogenides and nitrides, is studied in terms of band gaps, band structure and projected density-of-states. Contrary…
The accurate determination of magnetic phase transitions in electronic systems is an important task of solid state theory. While numerically exact results are readily available for model systems such as the half-filled 3D Hubbard model, the…
The high-spectral-resolution spectroscopic studies of the energy gap evolution, supplemented with electronic, magnetic and structural characterization, show that the modification of the GaAs valence band caused by Mn incorporation occurs…
In recent years there has been great progress in the use of machine learning algorithms to develop interatomic potential models. Machine-learned potential models are typically orders of magnitude faster than density functional theory but…
It is shown that the calculation of the magnetic moment of a Friedel-Anderson impurity in mean-field theory is unreliable. A class of approximate solutions, which contains the mean-field solution as an element, is expressed in rotated…
The functional renormalization group (FRG) approach for spin models relying on a pseudo-fermionic description has proven to be a powerful technique in simulating ground state properties of strongly frustrated magnetic lattices. A drawback…
Magnetism is one of the largest, most fundamental, and technologically most relevant fields of condensed-matter physics. Traditionally, two basic magnetic phases have been considered -- ferromagnetism and antiferromagnetism. The breaking of…
We investigate fundamental properties of meta-generalized-gradient approximations (meta-GGAs) to the exchange-correlation energy functional, which have an implicit density dependence via the Kohn-Sham kinetic-energy density. To this…
A novel multi-task Gaussian process (GP) framework is proposed, by using a common mean process for sharing information across tasks. In particular, we investigate the problem of time series forecasting, with the objective to improve…
The debate whether uranium 5f electrons are closer to being localized or itinerant in the ferromagnetic compound UGa2 is not yet fully settled. The experimentally determined magnetic moments are large, approximately 3 Bohr magnetons,…
The paper critically overviews the recent developments of the theory of spin fluctuations (SF) in itinerant electron magnetism with particular emphasis on spin-fluctuation coupling or spin anharmonicity. It is argued that the conventional…
We present a method to correct the magnetic properties of itinerant systems in local spin density approximation (LSDA) and we apply it to the ferromagnetic-paramagnetic transition under pressure in a typical itinerant system, Ni$_{3}$Al. We…
The Riemann zeta function regularization is employed to extract finite temperature corrections to effective magnetic moment $S^*$ of one- and two-dimensional Heisenberg ferro- and antiferromagnets. Whereas for the one-dimensional…
We consider the class GM(2b) in pointwise estimate of the deviations in strong mean of almost periodic functions from matrix means of partial sums of their Fourier series.
We report on a comprehensive study of the ferromagnetic moment per Mn atom in (Ga,Mn)As ferromagnetic semiconductors. Theoretical discussion is based on microscopic calculations and on an effective model of Mn local moments…
We investigate the structural conditions for metamagnetism in MnP and related materials using Density Functional Theory. A magnetic stability plot is constructed taking into account the two shortest Mn-Mn distances. We find that a…
The solution of the mean spherical approximation (MSA) integral equation for isotropic multicomponent dipolar hard sphere fluids without external fields is used to construct a density functional theory (DFT), which includes external fields,…
In this paper we focus on the linear functionals defining an approximate version of the gradient of a function. These functionals are often used when dealing with optimization problems where the computation of the gradient of the objective…
We use a previously proposed theory for the temperature dependence of tunneling magnetoresistance to shed light on ongoing efforts to optimize spin valves. First we show that a mechanism in which spin valve performance at finite…