相关论文: Structural stability of Fe5Si3 and Ni2Si studied b…
A hallmark of the iron-based superconductors is the strong coupling between magnetic, structural and electronic degrees of freedom. However, a universal picture of the normal state properties of these compounds has been confounded by recent…
Since the emergence of monolayer graphene as a promising two-dimensional material, many other monolayer and few-layer materials have been investigated extensively. An experimental study of few-layer Si2Te3 was recently reported, showing…
Recent strain-stabilized superconductivity at ambient pressure in La$_3$Ni$_2$O$_{7}$ films opens new avenues for nickelates research, in parallel with its pressure-induced counterpart. Using density functional theory calculations, we…
A first principles study is conducted to explore the changes in the magnetic structure of Mn\textsubscript{3}GaN under anisotropic biaxial strain. Mn\textsubscript{3}GaN is an antiperovskite with a structure similar to that of an ideal…
Based on first-principles calculations, an antiferromagnetic Ising model on a triangular lattice has been proposed to interpret the order of Fe$(1)$-Ge pairs and the formation of $\sqrt{3}$ $\times $ $\sqrt{3}$ superstructures in the…
Since its discovery, iron-based superconductivity has been known to develop near an antiferromagnetic order, but this paradigm fails in the iron chalcogenide FeSe, whose single-layer version holds the record for the highest superconducting…
We report the first comprehensive study of the high temperature form ($\alpha$-phase) of iron disilicide. Measurements of the magnetic susceptibility, magnetization, heat capacity and resistivity were performed on well characterized single…
Ambient pressure studies on high purity single crystals of the stoichiometric 4f-electron metal CeNi2Ge2 reveal anomalous low temperature forms of the resistivity which challenge our understanding of the metallic state. Comparisons are made…
Understanding the covalent clathrate formation is a crucial point for the design of new superhard materials with intrinsic coupling of superhardness and metallic conductivity. Silicon clathrates have the archetype structures that can serve…
To seek half-metallic ferromagnets compatible with the GeSi semiconductor, we use state-of-the-art density-functional-theory methods to study cubic $\mathrm{VGe_3Si_4}$. After optimizing its crystal structure with various magnetic orders…
Recent experiments showed the distinct observations on the transition metal ditelluride NiTe$_2$ under pressure: one reported a superconducting phase transition at 12 GPa, whereas another observed a sign reversal of Hall resistivity at 16…
CeRh$_3$Si$_2$ has been reported to exhibit metamagnetic transitions below 5~K, a giant crystal field splitting, and anisotropic magnetic properties from single crystal magnetization and heat capacity measurements. Here we report results of…
The series of intermetallic compounds $R$NiSi$_3$ ($R$ = rare earth) shows interesting magnetic properties evolving with $R$ and metamagnetic transitions under applied magnetic field for some of the compounds. The microscopic magnetic…
Superconductivity was achieved in Ti-doped iron-arsenide compound Sr4Cr0.8Ti1.2O6Fe2As2 (abbreviated as Cr-FeAs-42622). The x-ray diffraction measurement shows that this material has a layered structure with the space group of…
We predict the existence of new two dimensional silicon carbide nanostructure employing ab initio density-functional theory calculations. These structures are composed of tetragonal and hexagonal rings with C-C and Si-C bonds arranged in a…
We report first-principles calculations on the normal and superconducting state of CaBe(x)Si(2-x) (x=1), in the framework of density functional theory for superconductors (SCDFT). CaBeSi is isostructural and isoelectronic to MgB2 and this…
The effect of high pressure (0 - 8 GPa) on the magnetic structure of polycrystalline samples of La0.5Ca0.5-xSrxMnO3 (0.1 -< x -< 0.4) manganites at 5 K is investigated using neutron diffraction technique. Application of pressure is found to…
The polycrystalline form of the compound, Tb5Si3, crystallizing in Mn5Si3-type hexagonal structure, which was earlier believe to order antiferromagnetically below 69 K, has been recently reported by us to exhibit interesting…
Computational materials are pivotal in advancing our understanding of distinct material classes and their properties, offering valuable insights in predicting novel structures and complementing experimental approaches. In this context,…
We report a study of the high-pressure structural behavior of ZnV2O6, Zn2V2O7, and Zn3V2O8, which has been explored by means of synchrotron powder x-ray diffraction. We found that ZnV2O6 and Zn3V2O8 remain in the ambient-pressure structure…