相关论文: Structure of nanocrystalline materials using atomi…
Neutron and x-ray diffraction measurements are presented for powders and single crystals of CaCo{1.86}As2. The crystal structure is a collapsed-tetragonal ThCr2Si2-type structure as previously reported, but with 7(1)% vacancies on the Co…
The stability and electronic structure of a single monatomic Al wire has been studied using the ab initio pseudopotential method. The Al wire undergoes two structural rearrangements under compression, i.e., zigzag configurations at angles…
The electronic structures of a variety of experimentally identified gold and silver nanoclusters from 20 to 246 atoms, either unprotected or protected by several types of ligands, are characterized by using point group specific symmetry…
Based on first-principles calculations, the materials properties (structural, electronic, vibrational, and optical properties) of out-of-plane heterostructures formed from the transiti on metal dichalcogenides, specifically MoS$_2$-WSe$_2$…
Amorphous solids such as glass are ubiquitous in our daily life and have found broad applications ranging from window glass and solar cells to telecommunications and transformer cores. However, due to the lack of long-range order, the…
We have investigated low-temperature crystal structure of BiCh2-based compounds LaO1-xFxBiSSe (x = 0, 0.01, 0.02, 0.03, and 0.5), in which anomalous two-fold-symmetric in-plane anisotropy of superconducting states has been observed for x =…
The rational design of new materials emerges as an important direction to explore new topological materials, which is based on the understanding of the correlation between crystal and electronic structures. In this paper, we perform a…
The electronic structure of materials is fundamentally governed by their crystal symmetry. While most research on two-dimensional materials has focused on hexagonal lattices, such as graphene, hexagonal boron nitride, and transition metal…
Understanding the mechanisms that drive spontaneous rotational symmetry breaking in correlated electron systems is a central challenge in condensed matter physics. Although such symmetry breaking phases have been studied in low-dimensional…
Precise magnetic structures of RMn2O5, with R= Y, Ho, Bi in the commensurate/ferroelectric regime, have been determined by single-crystal neutron diffraction. For each system, the integrated intensities of a large number of independent…
It is now well established theoretically and experimentally that a moir\'e pattern, due to a rotation of two atomic layers with respect to each other, creates low-energy flat bands. First discovered in twisted bilayer graphene, these new…
The paper describes an extension of the Liga algorithm for structure solution from atomic pair distribution function (PDF), to handle periodic crystal structures with multiple elements in the unit cell. The procedure is performed in 2…
Using an ab initio density functional theory (DFT) based electronic structure method, we study the effects of adatoms on the electronic properties of monolayer transition metal dichalcogenide (TMD) Molybdenum-disulfide (MoS2). We consider…
Based on ab initio calculations, we examine the incorporation of Li atoms in the MoS2/graphene interface. We find that the intercalated Li atoms are energetically more stable than Li atoms adsorbed on the MoS2 surface. The intercalated…
Lithium metasilicate (Li2SiO3) has attracted considerable interest as a promising electrolyte material for potential use in lithium batteries. However, its electronic properties are still not thoroughly understood. In this work, density…
We investigate the structural and electronic properties of Li-intercalated monolayer graphene on SiC(0001) using combined angle-resolved photoemission spectroscopy and first-principles density functional theory. Li intercalates at room…
The diverse and intriguing phenomena observed in twisted bilayer systems, such as graphene and transition metal dichalcogenides, prompted new questions about the emergent effects that they may host. However, the practical challenge of…
We study the structural and electronic properties of phase III of solid hydrogen using accurate many-electron theories and compare to state-of-the-art experimental findings. The atomic structures of phase III modelled by C2/c-24 crystals…
We performed neutron powder diffraction measurements on (Bi$_{0.5}$Na$_{0.5+x}$)TiO$_3$ and (Bi$_{0.5+y}$Na$_{0.5}$)TiO$_3$ to study structural evolution induced by the non-stoichiometry. Despite the non-stoichiometry, the local structure…
The polyanionic compound Na2MnSiO4 is regarded as one of the promising cathode materials for Na-ion batteries due to good specific capacity with its attractive prospect of utilization of two electrons in the redox processes. So, in this…