相关论文: Polymorphism of two-dimensional antiferromagnets, …

Silver fulminate (AgCNO) is a primary explosive, which exists in two polymorphic phases namely orthorhombic (\emph{Cmcm}) and trigonal (\emph{R$\bar{3}$}) forms at ambient conditions. In the present study, we have investigated the effect of…

The silver-fluorine phase diagram has been scrutinized as a function of external pressure using theoretical methods. Our results indicate that two novel stoichiometries containing Ag+ and Ag2+ cations (Ag3F4 and Ag2F3) are thermodynamically…

This work provides a theoretical exploration of the thermodynamic stability and magnetic behaviour of previously unknown ternary Li AgII F compounds. Convex-hull analysis shows that all predicted structures lie slightly above the LiF plus…

In double perovskite oxides (A$_2$BB$^\prime$O$_6$), magnetism often arises from diluted magnetic lattices, created by combining a perovskite structure with localized 3$d$ magnetic elements (B) alongside another perovskite lattice…

The two-dimensional (2D) Cu(CrSe$_2$)$_2$ monolayer stands out for its combined ferromagnetic (FM), ferroelectric (FE), and metallic properties, marking itself as a prominent 2D multiferroic metal. This work studies those properties and the…

The stability and magnonic properties of double-layered antiferromagnets are investigated using two model systems, a linear chain (LC) and a more complex chain of railroad trestle (RT) geometry, and the results are confronted with…

Two-dimensional (2D) magnetic materials have predominantly exhibited easy-axis or easy-plane anisotropy and display a high sensitivity to the underlying crystal structure and lattice symmetry. Recently, an in-plane anisotropic 2D…

The structural and physical properties of two single-grain Au-Al-Gd 1/1 approximant crystals (ACs) with analyzed compositions Au73.67Al12.24Gd14.09 and Au74.67Al11.35Gd13.98 were thoroughly investigated. The two variants are iso-structural…

Samples consisting of one ferromagnetic and one diamagnetic component which are immiscible at the thermodynamic equilibrium (Co-Cu, Fe-Cu, Fe-Ag) are processed by high-pressure torsion at various compositions. The received microstructures…

The electronic and magnetic properties of BaTi$_{2}$As$_{2}$O have been investigated using both the first-principles and analytical methods. The full-potential linearized augmented plane-wave calculations show that the most stable state is…

Our high-throughput computational screening of the Materials Project database has identified 140 candidate materials exhibiting antiferromagnetic behavior in the $Pnma$ space group. Through systematic density functional theory calculations…

CaFe2As2 exhibits collapsed tetragonal (cT) structure and varied exotic behavior under pressure at low temperatures that led to debate on linking the structural changes to its exceptional electronic properties like superconductivity,…

Synchrotron x-ray diffraction experiments were performed on BaFe$_2$As$_2$ and Sr(Fe$_{1-x}$Co$_{x}$)$_2$As$_2$ single crystals as a function of temperature and applied magnetic field along the tetragonal $[1 \bar{1} 0]$ direction,…

We present uniaxial pressure structural relaxations for CaFe2As2 and BaFe2Ase2 within density functional theory and compare them with calculations under hydrostatic pressure conditions as well as available experimental results. We find that…

We report on a comprehensive characterization of the newly synthesized Cu$^{2+}$-based molecular magnet [Cu(pz)$_2$(2-HOpy)$_2$](PF$_6$)$_2$ (CuPOF), where pz = C$_4$H$_4$N$_2$ and 2-HOpy = C$_5$H$_4$NHO. From a comparison of theoretical…

Two-dimensional (2D) materials can host stable, long-range magnetic phases in the presence of underlying magnetic anisotropy. The ability to realize the full potential of 2D magnets necessitates systematic investigation of the role of…

The ability to control the magnetic state provides a powerful means to tune the underlying band topology, enabling transitions between distinct electronic phases and the emergence of novel quantum phenomena. In this work, we address the…

Employing {\it state of the art} high resolution photoemission spectroscopy, we studied the temperature evolution of the electronic structure of EuFe$_2$As$_2$, an unique pnictide, where antiferromagnetism of Eu layer survives within the…

Using Density Functional Theory (DFT) calculations and Monte-Carlo (MC) simulations, we investigate the recently reported magnetic transition in B2 Al-Cr-Co alloys. The Cr sublattice is alloyed with different amounts of Co in the…

Double perovskites Sr2FeOsO6 and Ca2FeOsO6 show puzzling magnetic properties, the former a low-temperature antiferromagnet while the later a high-temperature insulating ferrimagnet. Here, in order to understand the underlying mechanism, we…