相关论文: Non-collinear Magnetic Atomic Cluster Expansion fo…

Calculations of the electronic and magnetic properties of the non-magnetic metallic compound YFe$_2$Si$_2$ are reported. These show that at the density functional level a magnetic state involving ordering along the $c$-axis. The electronic…

Cobalt-free high-entropy alloys (HEAs) have garnered interest for nuclear structural applications due to their good mechanical performance, thermal stability, and resistance to radiation-induced degradation, while avoiding long-lived Co…

This work demonstrates high-throughput screening of flexible magnetic materials for efficient transverse thermoelectric conversion based on the anomalous Nernst effect (ANE). The approach integrates automated annealing and contactless…

Noncollinear dipole textures greatly extend the scientific merits and application perspective of ferroic materials. In fact, noncollinear spin textures have been well recognized as one of the core issues of condensed matter, e.g.…

Proposed as blanket structural materials for fusion power reactors, reduced activation ferritic/martensitic (RAFM) steel undergoes volume expanding and contracting in a cyclic mode under service environment. Particularly, being subjected to…

Using linear-response density-functional theory, we obtain the magnetic interactions in the several iron pnictides. The ground state has been found to be non-collinear in FeSe, with a large continuum of nearly degenerate states lying very…

The central question in representation learning is what constitutes a good or meaningful representation. In this work we argue that if we consider data with inherent cluster structures, where clusters can be characterized through different…

We present an efficient and systematically convergent approach to all-electron real-time time-dependent density functional theory (TDDFT) calculations using a mixed basis, termed as enriched finite element (EFE) basis. The EFE basis…

Iron-chromium forms the basis of most of the stainless steel grades in the markets. Recently new insights into the physical and chemical properties of Fe-Cr based alloys have been obtained. Some of the new results are quite unexpected and…

We investigate the basic thermal, mechanical and structural properties of body centred cubic iron ($\alpha$-Fe) at several temperatures and positive loading by means of Molecular Dynamics simulations in conjunction with the embedded-atom…

We here study electronic structure and magnetic properties of bcc Co$_{x}$Fe$_{1-x}$, Cr$_{x}$Fe$_{1-x}$ and Mn$_{x}$Fe$_{1-x}$ in their ferromagnetic phases using Augmented Space Recursion technique coupled with tight-binding linearized…

We present results of magnetic torque calculations using the fully relativistic spin-polarized Korringa-Kohn-Rostoker approach applied to small Co and Fe clusters deposited on the Pt(111) surface. From the magnetic torque one can derive…

Nd-Fe-B magnets are the most widely used high performance magnets in the world today, and remain the subject of both experimental and computational research aimed at understanding and optimizing them. Atomistic spin dynamics (ASD) is one…

We present a new code, RCF("Radiative-Collisional code based on FAC"), which is used to simulate steady-state plasmas under non local thermodynamic equilibrium condition, especially photoinization dominated plasmas. RCF takes almost all of…

Control of individual spins at the atomic level holds great promise for miniaturized spintronics, quantum sensing, and quantum information processing. Both single atomic and molecular spin centers are prime candidates for these applications…

The adaptively compressed exchange (ACE) method provides an efficient way for solving Hartree-Fock-like equations in quantum physics, chemistry, and materials science. The key step of the ACE method is to adaptively compress an operator…

We here show by first principles theory that it is possible to achieve a structural and magnetic phase transition in common steel alloys like Fe$_{85}$Cr$_{15}$, by alloying with Ni or Mn. The predicted phase transition is from the…

Lattice modulation and magnetic structures in magnetoelectric compounds Tb1-xDyxMnO3 have been studied around the ferroelectric (FE) Curie temperature T_C by x-ray and neutron diffraction. Temperature-independent modulation vectors through…

Mn5Ge3 thin films epitaxially grown on Ge(111) exhibit metallic conductivity and strong ferromagnetism up to about 300 K. Recent experiments suggest a non-collinear spin structure. In order to gain deep insights into the magnetic structure…

In this work we investigate the ability of the cumulant expansion (CE) to capture one-particle spectral information in electron-phonon coupled systems at both zero and finite temperatures. In particular, we present a comprehensive study of…