相关论文: Exploring PtSO$_4$ and PdSO$_4$ phases: an evoluti…
We have performed first principles study for bismuth crystal structure at pressure from 0~14 GPa based on structure search and quasi-harmonic approximation. A new stable phase with Pbcm symmetry is predicted by structure search method. We…
We have developed an efficient and reliable methodology for crystal structure prediction, merging ab initio total-energy calculations and a specifically devised evolutionary algorithm. This method allows one to predict the most stable…
The saddle-to-scission dynamics of the induced fission process is explored using a microscopic finite-temperature model based on time-dependent nuclear density functional theory (TDDFT), that allows to follow the evolution of local…
The lowest-energy structure, distribution of isomers, and their molecular properties depend significantly on the geometry and temperature. The total energy computations under DFT methodology are typically carried out at zero temperature;…
CaSO4 minerals (i.e. gypsum, anhydrite and bassanite) are widespread in natural and industrial environments. During the last several years, a number of studies have revealed that nucleation in the CaSO4-H2O system is non-classical, where…
Layered transition metal oxides typified by the Ruddlesden-Popper phase have been extensively studied for its applications in high-temperature superconductivity, catalysis, and battery technologies. Despite the remarkable structural…
A first-principles-derived approach is used to study structural, piezoelectric and dielectric properties of Pb(Zr_{1-x}Ti_{x})O_{3} (PZT) solid solutions near the morphotropic phase boundary at low temperature. Three ferroelectric phases…
The intertwining between two ordered states that arise from the same interactions is reflected in the dynamics of their coupled collective excitations. While the equilibrium phase diagram resulting from such intertwined orders has been…
Experimental progress finally reached the metallic solid hydrogen phase, which was predicted by Wigner and Huntington over 80 years ago. However, the different structures in the phase diagram are still been debated due to the difficulty of…
A phenomenological theory has been proposed for the diffusionless structural phase transitions in crystalline solids here. It has been found that for BaTiO3 single crystal, both the phase transitions and the crystal structures can be…
Interest in high-entropy inorganic compounds originates from their ability to stabilize cations and anions in local environments that rarely occur at standard temperature and pressure. This leads to new crystalline phases in many-cation…
Lithium ortho-thiophosphate (Li$_3$PS$_4$) has emerged as a promising candidate for solid-state-electrolyte batteries, thanks to its highly conductive phases, cheap components, and large electrochemical stability range. Nonetheless, the…
Structural phase transitions as a function of temperature dictate the structure--functionality relationships in many technologically important materials. Harmonic Hamiltonians have proven successful in predicting the vibrational properties…
Ceramics are typically brittle at ambient conditions due to their covalent or ionic bonding and limited dislocation activities. While plasticity, and occasionally superplasticity, can be achieved in ceramics at high temperatures through…
In this study, novel exact solutions of the Duffing equation with their phase portraits have been proposed and reasoned. It is shown that phase trajectories are initially elliptical and become distorted in the unstable area within the…
A density functional theory (DFT) approach to computing transition metal oxide heat of formation without adjustable parameters is presented. Different degrees of $d$-electron localization in oxides are treated within the DFT+$U$ approach…
We review theories of phosphorescence in cyclometalated complexes. We focus primarily on pseudooctahedrally coordinated $t_{2g}^6$ metals (e.g., [Os(II)(bpy)$_3$]$^{2+}$, Ir(III)(ppy)$_3$ and Ir(III)(ptz)$_3$) as, for reasons that are…
Well-tempered metadynamics simulations are employed to explore the phase diagram of ZIF-4, a porous crystalline metal-organic framework of industrial relevance. Despite the vast amount of experimental efforts, the phase diagram that…
This study investigates the structural, mechanical, and electronic properties of novel two-dimensional (2D) pentaoctite (PO) monolayers composed of group-IV elements (PO-C, PO-Si, PO-Ge, and PO-Sn) using first-principles calculations.…
The reactions of the low-lying metastable states of atomic phosphorus, P($^2$D) and P($^2$P), with H$_{2}$O and H$_{2}$ were studied by the pulsed laser photolysis at 248 nm of PCl$_{3}$ , combined with laser induced fluorescence detection…