相关论文: Exploration of tetrahedral structures in silicate …

Moir\'e engineering in layered crystals has recently gained considerable attention due to the discovery of various structural and physical phenomena, including interfacial reconstruction, superconductivity, magnetism, and distinctive…

Neutron scattering studies on a single crystal of the highly-correlated electron system, La1-xSrxMnO3 with x~0.3, have been carried out elucidating both the spin and lattice dynamics of this metallic ferromagnet. We report a large measured…

NaPrTe2, NaNdTe2, and NaTbTe2 are found to be triangular lattice magnets with the alpha-NaFeO2 structure, where lanthanoid atoms with 4f electrons form a triangular lattice, based on the structural analysis and physical property…

In this paper, we perform theoretical study on the physical properties of two-dimensional transition metal chalcogenides MX$_{2}$ and M$_{2}$X$_{3}$ (M= Ni, Pd; X= S, Se, Te). These studied materials are classified in three stable phases…

Determining the stability of chemical compounds is essential for advancing material discovery. In this study, we introduce a novel deep neural network model designed to predict a crystal's formation energy, which identifies its stability…

In the purpose of expanding the family of two-dimensional materials, we predict the existence of two-dimensional octa-structure of nitrogen group elements that are composed of squares and octagons in first-principle method based on density…

Transition metal dichalcogenide (TMD) monolayers attract great attention due to their specific structural, electronic and mechanical properties. The formation of their lateral heterostructures allows a new degree of flexibility in…

Single-layer transition metal dichalcogenides (TMDCs) can adopt two distinct structures corresponding to different coordination of the metal atoms. TMDCs adopting the T-type structure exhibit a rich and diverse set of phenomena, including…

We show that ZIF-4, a metal-organic framework (MOF) with a zeolitic structure, undergoes a crystal--amorphous transition on heating to 300 $^\circ$C. The amorphous form, which we term a-ZIF, is recoverable to ambient conditions or may be…

We study the energetic stability and structural features of bimetallic metal-organic frameworks. Such heterometallic MOFs, which can result from partial substitutions between two types of cations, can have specific physical or chemical…

Single layer (SL) two-dimensional transition metal dichalcogenides (TMDs), such as MoS2, ReS2, WSe2, and MoTe2 have now become the focus of intensive fundamental and applied researches due to their intriguing and tunable physical…

By high-throughput calculations based on the density functional theory, we construct a structure map for AB$_2$ type monolayers of 3844 compounds which are all the combinations of 62 elements selected from the periodic table. The structure…

The crystallographic (charge-ordered) and magnetic superstructures of La0.333Ca0.667MnO3 were studied by high-resolution synchrotron x-ray and neutron powder diffraction. In the antiferromagnetic structure, which was refined using a…

Isolated oxygen impurities and fully oxidized structures of four stable two-dimensional (2D) SiS structures are investigated by {\em ab initio} density functional calculations. Binding energies of oxygen impurities for all the four 2D SiS…

Two-dimensional (2D) layered magnetic materials are generating a great amount of interest for the next generation of electronic devices thanks to their remarkable properties associated to spin dynamics. The recently discovered layered…

Layered Li(Ni,Mn,Co,)O$_2$ (NMC) presents an intriguing ternary alloy design space for optimization as a cathode material in Li-ion batteries. Recently, the high cost and resource limitations of Co have added a new design constraint and…

We have used molecular dynamics simulations to construct a microcanonical caloric curve for a 1415-atom Ni icosahedron. Prior to melting the Ni cluster exhibits static solid-liquid phase coexistence. Initially a partial icosahedral…

The search for sustainable, high-performance cathodes has driven a growing interest in sodium superionic conductor (NASICON)-type phosphates for sodium-ion batteries (SIBs). To identify promising NASICONs containing earth-abundant…

Silicon-oxygen compounds are among the most important ones in the natural sciences, occurring as building blocks in minerals and being used in semiconductors and catalysis. Beyond the well known silicon dioxide, there are phases with…

Machine learning potentials (MLPs) have significantly advanced global crystal structure prediction by enabling efficient and accurate property evaluations. In this study, global structure searches are performed for 11 bismuth-based binary…