相关论文: Evaluating SCAN and r$^2$SCAN meta-GGA functionals…
We calculate the N\'eel temperature $T_N$ for two-dimensional isotropic dipolar Heisenberg antiferromagnets via linear spin-wave theory and a high temperature expansion, employing the method of Callen. The theoretical predictions for $T_N$…
We introduce a simple but efficient electronic fitness function (EFF) that describes the electronic aspect of the thermoelectric performance. This EFF finds materials that overcome the inverse relationship between $\sigma$ and $S$ based on…
Quantitative predictions of the Li intercalation voltage and of the electronic properties of rechargeable battery cathode materials are a substantial challenge for first-principles theory due to the possibility of (1) strong correlations…
Warm dense matter is a highly active research area both at the frontier and interface of material science and plasma physics. We assess the performance of commonly used exchange-correlation (XC) approximation (LDA, PBE, PBEsol, and AM05) in…
FeRh has a phase transition from an antiferromagnetic state (low temperature) to a ferromagnetic state (high temperature) at 360 K. Various explanations for this behavior have been proposed over the past 20 years. However, many of the…
Electrical manipulation of antiferromagnets with specific symmetries offers the prospect of creating novel, antiferromagnetic spintronic devices. Such devices aim to make use of the insensitivity to external magnetic fields and the…
We present a coordinated study of the paramagnetic-to-antiferromagnetic, rhombohedral-to-monoclinic, and metal-to-insulator transitions in thin-film specimens of the classic Mott insulator V$_2$O$_3$ using low-energy muon spin relaxation,…
Altermagnetism, known for its non-relativistic spin-split band structures with yet compensated moments, is being intensively investigated. Discovering new altermagnetic materials with characteristics suitable for practical use remains an…
Magnetic order in two-dimensional (2D) materials is intimately coupled to magnetic anisotropy (MA) since the Mermin-Wagner theorem implies that rotational symmetry cannot be spontaneously broken at finite temperatures in 2D. Large MA thus…
Heat-to-charge conversion efficiency of thermoelectric materials is closely linked to the entropy per charge carrier. Thus, magnetic materials are promising building blocks for highly efficient energy harvesters, as their carrier entropy is…
Nonvolatile spintronics-based devices that utilize electron spin both to store and transport information face a great challenge when scaled to nano dimensions due to loss of thermal stability and stray field induced disturbance in closely…
Ferromagnetic solids acquire nontrivial magnetic and caloric properties when the temperature of the structural phase transition approaches the Curie point. Deciphering magneto-structural transitions, i.e. determining their characteristic…
Correlated systems at both zero and nonzero temperature are treated here from a novel angle using a functional method. This functional method is an extension of the usual effective potential method. Here, however the effective action is…
In this work, we present a semi-analytical expression for the temperature dependence of a spin-resolved dynamical density-density response function of massless Dirac fermions within the Random Phase Approximation. This result is crucial in…
The recent observation of ferromagnetic order in two-dimensional (2D) materials has initiated a booming interest in the subject of 2D magnetism. In contrast to bulk materials, 2D materials can only exhibit magnetic order in the presence of…
Systematic benchmark calculations for elemental bulks are presented to validate the accuracy of density functional theory for superconductors. We developed a method to treat the spin-orbit interaction (SOI) together with the spin…
Despite a clear demonstration of bistability in spin-crossover (SCO) materials, the absence of long-range magnetic order and poor electrical conductivity limit their prospect in spintronic and nanoelectronic applications. Intending to…
Recently, a first successful synthesis of the unknown bulk manganese monocarbide (MnC) has been reported. Suggested as a potential superhard material, the compound is found to crystallize in the zincblende (B3) structure. In the present…
The development of novel materials for vacuum electron sources in particle accelerators is an active field of research that can greatly benefit from the results of \textit{ab initio} calculations for the characterization of the electronic…
Gallium oxide (Ga$_2$O$_3$) has attracted significant interest for its unique potential especially in power electronics. However, its low and anisotropic thermal conductivity poses a major challenge for heat dissipation. Here, we explore an…