相关论文: Resolving the structure of TiBe$_{12}$
The structural, electronic, mechanic, vibrational and thermodynamic properties of Ti2SiB which is a hypothetical MAX phase compound, have been investigated using density functional theory calculations. The structural optimization of Ti2SiB…
The dynamic structures of the cubic and tetragonal phase in BaTiO3 and its dielectric response above the cubic-to-tetragonal phase transition temperature (Tp) are studied by first-principles molecular dynamics (MD) simulation. It's shown…
Density functional theory has been applied to investigate the electronic structure and lattice stability of molybdenene monolayer in both its hexagonal and triclinic phases, within ultrasoft pseudopotential approach. In agreement with…
We investigate the hydrodynamic stability and the formation of patterns in a continuum model of epithelial layers, able to account for the interplay between mechanical activity, lateral adhesion and the $6-$fold orientational order…
Density-functional simulations are used to calculate structural properties and high-symmetry phonons of the hypothetical cubic phase, the stable orthorhombic phase and an intermediate tetragonal phase of magnesium silicate perovskite. We…
Renew interest in the charge density wave phase of TiSe$_2$ stems from the realization of its unique driving mechanism, the so called excitonic insulator phase. Existing claims are motivated by model calculations of the band structure. In…
The elastic properties and lattice dynamics of Ti$_2$AlC, Ti$_2$AlN, Ti$_2$GaC, Ti$_2$GaN, Ti$_2$PbC, Ti$_2$CdC and Ti$_2$SnC have been investigated using the density functional theory within the generalized gradient approximations as…
In the quest for stable 2D arsenic phases, four different structures have been recently claimed to be stable. We show that, due to phonon contributions, the relative stability of those structures differs from previous reports and depends…
Lithium transition metal phospho-olivines are useful electrode materials, owing to their stability, high safety, low cost and cyclability. We report phonon studies using neutron inelastic scattering experiments, ab-initio density functional…
The phase-field method has become in recent years the method of choice for simulating microstructural pattern formation during solidification. One of its main advantages is that time-dependent three-dimensional simulations become feasible.…
We investigate crystalline thermodynamic stable lithium silicides phases (LixSiy) with density functional theory (DFT) and a force-field method based on modified embedded atoms (MEAM) and compare our results with experimental data. This…
I present first principles calculations of the phonon dispersions of TiSe$_2$ in the $P\overline{3}c1$ phase, which is the currently accepted low-temperature structure of this material. They show weak instabilities in the acoustic branches…
We present a multi-phase design parameterization to obtain optimized heterogeneous lattice structures. The 3D domain is discretized into a cubical grid wherein each cube has eight distinct unit cell types or phases. When all phases are…
Cuprates are promising candidates for study in developing higher temperature superconductors. A thorough understanding of a material's phonon modes enables further investigation of its emergent properties, however, no complete reference of…
We investigate the local structural fluctuations of a model equilibrium fluid with an aim of better understanding the structural basis of locally heterogeneous dynamics identified in recent simulations and experimental studies of…
The electronic structure and thermodynamic stability of tetragonal $\rm{BiFeO_3}$(001) surfaces have been investigated using density functional theory. In this work, four different structures having different lattice constants with two…
The homogenization of auxetic cellular solids having periodic hexachiral and tetrachiral microstructure is dealt with two different techniques. The first approach is based on the representation of the cellular solid as a beam-lattice to be…
We investigate the dynamics of cellular solidification patterns using three-dimensional phase-field simulations. The cells can organize into stable hexagonal patterns or exhibit unsteady evolutions. We identify the relevant secondary…
We use ab initio density functional calculations to study the formation and structural as well as thermal stability of cellular foam-like carbon nanostructures. These systems with a mixed $sp^2/sp^3$ bonding character may be viewed as…
In this work, we present a theoretical research on the lattice relaxations, phonon properties, and relaxed electronic structures in magic-angle twisted bilayer graphene (TBG). We construct a continuum elastic model in order to study the…