相关论文: Prediction of Novel Li-AgII-F Compounds using Evol…
The chromium arsenides BaCr2As2 and BaCrFeAs2 with ThCr2Si2 type structure (space group I4/mmm; also adopted by '122' iron arsenide superconductors) have been suggested as mother compounds for possible new superconductors. DFT-based…
The magnetic structure of antiferromagnetically ordered phases of quasi-one-dimensional organic conductors is studied theoretically at absolute zero based on the mean field approximation to the quarter-filled band with on-site and…
The conditions for the flux growth of new Mn-Ni oxyborates with the ludwigite structure are reported. Magnetic measurement data for the samples with nickel and manganese predominance are presented. Diamagnetic anomalies of the…
The tetragonal heavy fermion compound CeRh2As2 has intriguing low temperature symmetry breaking phases whose nature is unclear. The unconventional superconducting phase is complemented by other normal state phases which presumably involve…
The heavy fermion intermetallic compound URu2Si2 exhibits a "hidden-order" phase below the temperature of 17.5 K, which supports both anomalous metallic behavior and unconventional superconductivity. While these individual phenomena have…
Here We present the structural studies on MnTi1-xRuxO3(x=0, 0.2) compounds. The role of Ti ions in the magnetism of MnTiO3 was unclear so here this issue has been tried to address in this manuscript. The magnetic susceptibility data shows…
A multitude of observed boron-based materials have outstanding superconducting, mechanical, and refractory properties. Yet, the structure, the composition, and the very existence of some reported metal boride (M-B) compounds have been a…
The recent discovery of antiferromagnetic (AFM) topological insulator (TI) MnBi$_2$Te$_4$ has triggered great research efforts on exploring novel magnetic topological physics. Based on first-principles calculations, we find that the…
We performed a systematic search for low-energy structures of binary iron silicide over a wide range of compositions using the crystal structure prediction method based on adaptive genetic algorithm. 36 structures with formation energies…
We provide and analyze a periodic Anderson model for studying magnetism and superconductivity in UTe$_2$, a recently-discovered candidate for a topological spin-triplet superconductor. The 24-band tight-binding model reproduces the band…
The electronic structure, magnetism and phase stability of Pt2-xMn1+xGa(x=0, 0.25, 0.5, 0.75, 1) alloys are studied by first-principle calculations. The calculations reveal that a potential magnetic martensitic transformation can be…
The structural and magnetic phase transitions of the ternary iron arsenides SrFe2As2 and EuFe2As2 were studied by temperature-dependent x-ray powder diffraction and 57-Fe Moessbauer spectroscopy. Both compounds crystallize in the tetragonal…
Despite the increasing importance of hafnium in numerous technological applications, experimental and computational data on its binary alloys is sparse. In particular, data is scant on those binary systems believed to be phase separating.…
We report a muSR study of LiCrO2, which has a magnetic lattice made up of a stacking of triangular Heisenberg antiferromagnetic (Cr3+, S = 3/2) layers. A static magnetically ordered state is observed below the transition temperature T_N =…
The electronic structure of the cubic and (high pressure) hexagonal phases of Eu2O3 have been investigated by mean of full potential linearized augmented plane wave calculations, within the LDA+U method. For the cubic phase, the comparison…
The rational combination of existing magnetic topological compounds presents a promising route for designing new topological materials. We report the synthesis and comprehensive characterization of the layered quaternary intergrowth…
Diverse interlayer tunability of physical properties of two-dimensional layers mostly lies in the covalent-like quasi-bonding that is significant in electronic structures but rather weak for energetics. Such characteristics result in…
Using the unrestricted Hartree-Fock approximation and Landau theory we identify possible phases competing with superconductivity in FeAs layers. We find that close to half-filling the transition from the paramagnet to the magnetically…
The emergence of two-dimensional (2D) magnetic crystals and moir\'e engineering has opened the door for devising new magnetic ground states via competing interactions in moir\'e superlattices. Although a suite of interesting phenomena,…
Using first-principle density functional theory calculations combined with insight from a tight-binding representation, dynamical mean field theory, and linear response theory, we have extensively investigated the electronic structures and…