相关论文: Evaluating SCAN and r$^2$SCAN meta-GGA functionals…

Accurately predicting nonlinear transient thermal fields in two-dimensional domains is a significant challenge in various engineering fields, where conventional analytical and numerical methods struggle to balance physical fidelity with…

The bulk properties (lattice constants, bulk moduli, and cohesive energies) of alkali, alkaline-earth, and transition metals are studied within the framework of the recently developed meta-GGA (meta-Generalized Gradient Approximation)…

We formulate a theory of doped magnetic semiconductors such as Ga$_{1-x}$Mn$_x$As which have attracted recent attention for their possible use in spintronic applications. We solve the theory in the dynamical mean field approximation to find…

Two-dimensional (2D) transition metal nitrides have a wide prospect of applications in the fields of physics, chemistry, materials, etc. However, 2D transition metal nitrides with strong magnetism, especially high N$\rm \acute{e}$el…

Thermal transient responses of superconducting magnets can be simulated using the finite element (FE) method. Some accelerator magnets use cables whose electric insulation is significantly thinner than the bare electric conductor. The FE…

Magnetic skyrmions are promising candidates for future information storing and processing devices. There are different routes for stabilizing the skyrmions. Understanding the interplay mechanism between different scenarios of skyrmion…

We investigate the emergence of ferromagnetism in the two-dimensional metal-halide CoBr$_2$, with a special focus on the role of electronic correlations. The calculated phonon spectrum shows that the system is thermodynamically stable…

We report the detailed analysis of temperature dependent neutron diffraction pattern of the Cr$_2$CoAl inverse Heusler alloy and unveil the magnetic structure up to the phase transition as well as its fully compensated ferrimagnetic nature.…

We study the spin-crossover molecule Fe(phen)$_2$(NCS)$_2$ using density functional theory (DFT) plus dynamical mean-field theory, which allows access to observables not attainable with traditional quantum chemical or electronic structure…

Spin-phonon interactions in 2D magnetic materials are crucial in advancing next-generation spintronic devices. Therefore, identifying new materials with significant spin-phonon interactions is of great importance. In this context, MnSe,…

The Group V and VI transition metals share a common Fermi surface feature of hole ellipsoids at the N point in the Brillouin zone. In clear contrast to the other Fermi surface sheets, which are purely of d character, these arise from a band…

We report measurements of structural phase transition of four parent compounds $R$FeAsO ($R$ = La, Sm, Gd, and Tb) by means of low-temperature X-ray diffraction (XRD). Magnetic transition temperatures associated with Fe ions ($T_{N1}$) are…

Several pn junctions were constructed from mechanically exfoliated ultrawide bandgap (UWBG) beta-phase gallium oxide (\b{eta}-Ga2O3) and p-type gallium nitride (GaN). The mechanical exfoliation process, which is described in detail, is…

In this paper, we have built a numerical p-n Si/GaAs heterojunction model using a quantum-mechanical tunneling theory with various quantum tunneling interfacial materials including two-dimensional semiconductors such as hexagonal boron…

The first order magneto-structural transition ($T_t\simeq95$ K) and magnetocaloric effect in MnNiGe$_{0.9}$Ga$_{0.1}$ are studied via powder x-ray diffraction and magnetization measurements. Temperature dependent x-ray diffraction…

The Jacob's ladder of density functional theory (DFT) proposes the compelling view that by extending the form of successful approximations -- being guided by exact conditions and selected (least empirical) norms -- upper rungs will do…

Theoretical simulation to phase change materials such as Ge-Sb-Te has suffered from two methodology issues. On the one hand, there is a lack of efficient band gap correction method for density functional theory, which is suitable for these…

The two-dimensional (2D) homogeneous electron gas (HEG) is a fundamental model in quantum many-body physics. It is important to theoretical and computational studies, where exchange-correlation energies computed in it serve as the…

We present the WCCR10 data set of ten ligand dissociation energies of large cationic transition metal complexes for the assessment of approximate exchange--correlation functionals. We analyze nine popular functionals, namely BP86, BP86-D3,…

We present a computational approach for electronically correlated metallic surfaces and interfaces, which combines Density Functional and Dynamical Mean Field Theory using a multi-orbital perturbative solver for the many-body problem. Our…