相关论文: Structural instability of the ground state of the …
The structural and magnetic properties of spinel compounds $CoB_2O_4$ (B=Cr,Mn and Fe) are studied using the DFT+U method and generalized gradient approximation (GGA). We concentrate on understanding the trends in the properties of these…
The surface structural phases of Ca(2-x)Sr(x)RuO(4) are investigated using quantitative Low Energy Electron Diffraction. The broken symmetry at the surface enhances the structural instability against the RuO6 rotational distortion while…
We study instabilities and pattern formation in reaction-diffusion layers that are diffusively coupled. For two-layer systems of identical two-component reactions, we analyze the stability of homogeneous steady states by exploiting the…
Under external stimuli, lead halide perovskites exhibit large atomic fluctuations, impacting optical and electron transport properties that affect device performance in operational settings. However, a thorough understanding of the atomic…
We investigated the crystal and magnetic structures of the spin-1/2 frustrated antiferromagnet Cu3Mo2O9 in which the spin system consists of antiferromagnetic chains and dimers. The space group at room temperature has been reported to be…
We calculated the effects of structural distortions on the electronic structure of carbon nanotubes. The key modification of the electronic structure brought about by bending a nanotube involves an increased mixing of $\sigma$ and…
Due to increased interest in the unusual magnetic and transport behavior of MnSi and its possible relation to its crystal structure (B20) which has unusual coordination and lacks inversion symmetry, we provide a detailed analysis of the…
We study the electronic instabilities in a 2D Hubbard model where one of the dimensions has a finite width, so that it can be considered as a large array of coupled chains. The finite transverse size of the system gives rise to a discrete…
The phenomenon of frustration, which gives rise to many fascinating phenomena, is conventionally associated with the topology of non-bipartite lattices, where nearest-neighbor (nn) interactions and global connectivity compete in the…
A first-principles electronic structure study of orthorhombic, monoclinic and rhombohedral LiMnO$_{2}$ has been carried out using the full-potential linearized augmented plane-wave method. The exchange and correlations have been treated…
We present several results related to the instability of MoC and MoN in the B1 (sodium chloride) structure. These compounds were proposed as potential superconductors with moderately high transition temperatures. We show that the elastic…
Motivated by the recent finding of superconductivity in layered CoO_2 compounds, we investigate superconducting and magnetic instabilities of interacting electrons on the two-dimensional triangular lattice. Using a one-loop renormalization…
Ruthenium dioxide (RuO$_2$) has been in the focus of contemporary condensed matter research as a prototypical candidate material for altermagnetism. In the face of daunting evidence for bulk magnetic order despite promising theoretical…
The stability of the fundamental defects of an unstretchable flat sheet is examined. This involves expanding the bending energy to second order in deformations about the defect. The modes of deformation occur as eigenstates of a…
The band structures of ordered and thermally disordered Li$_2$Mo$_{12}$O$_{34}$ are calculated by use of ab-initio DFT-LMTO method. The unusual, very 1-dimensional band dispersion obtained in previous band calculations is confirmed for the…
Crystalline defects can modify quantum interactions in solids, causing unintuitive, even favourable, properties such as quantum Hall effect or superconducting vortex pinning. Here we present another example of this notion - an unexpected…
In contrast to the previous reports that the divalent perovskite SrCrO$_3$ was believed to be cubic structure and nonmagnetic metal, recent measurements suggest coexistence of majority tetragonally distorted weak antiferromagnetic phase and…
By means of density functional theory the electronic structure of the MgB2 superconductor was characterised and compared with that of the related iso-structural systems: AlB2, ZrB2, NbB2, and TaB2. Using the full-potential linearized…
Being motivated by recent experimental studies, we investigate magnetic structures of the Mo pyrochlores $A_2$Mo$_2$O$_7$ ($A$= Y, Nd, and Gd) and their impact on the electronic properties. The latter are closely related with the behavior…
The brittleness or ductility of metals has long been attributed to their elastic constants, with high Poisson ratio, or equivalently high Pugh ratio, favoring greater ductility. Growing evidence links ductility with their electronic…