相关论文: Structural stability and lattice dynamics of SiO2 …
The structure of solid oxygen has been studied at pressures from 50 to 140~GPa using static structure search methods and molecular dynamics simulations with density functional theory and a hybrid exchange functional. Several crystalline…
We have identified the ground state configurations of soft particles (interacting via inverse power potentials) confined between two hard, impenetrable walls. To this end we have used a highly reliable optimization scheme at {\it vanishing}…
The stability mechanism of cuboctahedral clusters in nonstoichiometric uranium dioxide is investigated by first-principles LSDA+U method. Calculations reveal that the structural stability is inherited from U6O12 molecular cluster whereas…
According to microscopic calculations with antisymmetrized molecular dynamics, we studied cluster features in stable and unstable nuclei. A variety of structure was found in stable and unstable nuclei in the $p$-shell and $sd$-shell…
A theoretical study on low-temperature structural phase transitions is presented, in which both phonon-like and relaxation order-parameter dynamics are contemplated. While the first limiting case has been considered previously, the second…
We study the structures of the unstable Be isotopes with the theoretical method of antisymmetrized molecular dynamics. It is found that various structures of the excited states appear in the low-energy region of neutron-rich Be nuclei.…
Lattice dynamical methods used to predict phase-transformations in crystals typically evaluate the harmonic phonon spectra and therefore do not work in frequent and important situations where the crystal structure is unstable in the…
There have existed for a long time a paradigm that TiO phases at ambient conditions are stable only if structural vacancies are available. Using an evolutionary algorithm, we perform an ab initio search of possible zero-temperature…
Elastic and structural properties of $\beta$-Ga$_2$O$_3$ and $\alpha$-Ga$_2$O$_3$ are investigated from first principles. The full elastic tensors and elastic moduli of both phases at $0$ K are computed in the framework of semi-local…
Among the thirty-two crystallographic point groups, 432 is the only one that lacks an inversion center but does not exhibit piezoelectricity. A gyroidal structure belongs to point group 432 and shows characteristic physical properties…
A model predicting the structure of repulsive, spherically symmetric, monodisperse particles confined between two walls is presented. We study the buckling transition of a single flat layer as the double layer state develops. Experimental…
The thermodynamic stable phase of cerium metal in the intermediate pressure regime (5.0--13.0 GPa) is studied in detail by the newly developed local-density approximation (LDA)+ Gutzwiller method, which can include the strong correlation…
Li$_xTM$O$_2$ (TM={Ni, Co, Mn}) are promising cathodes for Li-ion batteries, whose electrochemical cycling performance is strongly governed by crystal structure and phase stability as a function of Li content at the atomistic scale. Here,…
The phase diagram of oxygen is investigated for pressures from 50 to 130~GPa and temperatures up 1200 K using first principles theory. A metallic molecular structure with the $P6_3/mmc$ symmetry ($\eta^{'}$ phase) is determined to be…
(TaSe$_4$)$_3$I, a compound belonging to the family of quasi-one-dimensional transition-metal tetrachalcogenides, has drawn significant attention due to a recent report on possible coexistence of two antagonistic phenomena,…
We report a numerical study of the rate of crystal nucleation in a binary suspension of oppositely charged colloids. Two different crystal structures compete in the thermodynamic conditions under study. We find that the crystal phase that…
Using first-principles density functional theory based calculations, we analyze the structural stability of small clusters of 3$d$ late transition metals. We consider the relative stability of the two structures - layer-like structure with…
The stability of the linear chain structure of three $\alpha$ clusters for $^{12}$C against the bending and fission is investigated in the cranking covariant density functional theory, in which the equation of motion is solved on a 3D…
The paper discusses phenomena close to the critical QCD temperature, using the holographic model. One issue studied is the overcooled high-T phase, in which we calculate quasi normal sound modes. We do not find instabilities associated with…
We study the normal modes and the stability of two component condensates in a phase separated regime. In such a regime the system can undergo a quantum phase transition upon the change of interaction strength between bosons of the same…