相关论文: Polymorphism and thermodynamic ground state of Sil…
A comparative computational study of stability of candidate structures for an as yet unknown silver dichloride AgCl2 is presented. It is found that all considered candidates have a negative enthalpy of formation, but are unstable towards…
Certain alumino-silicates display exotic properties enabled by their framework structure made of corner-sharing tetrahedral rigid units. Using \textit{in situ} diamond-anvil cell x-ray diffraction (XRD), we study the pressure-induced…
Crystal and electronic structure, lattice dynamics and thermodynamic stability of little known mixed valent diamagnetic AgIAgIIIF4 beta form of AgF2 is thoroughly examined for the first time and compared with well known antiferromagnetic…
We investigate the van der Waals interactions in solid molecular hydrogen structures. We calculate enthalpy and the Gibbs free energy to obtain zero and finite temperature phase diagrams, respectively. We employ density functional theory…
The preparation of polymorphism control of Poly(vinylidene fluoride) (PVDF) by silver nanoparticles (Ag NPs) is investigated. The Ag NPs were prepared by simple one step process from AgNO3, where N,N-dimethylformamide(DMF) act as reducing…
Mercury Fulminate (MF) is one of the well-known primary explosives since 17th century and it has rendered invaluable service over many years. However, the correct molecular and crystal structures are determined recently after 300 years of…
The effects of pressure on the crystal structure of the three known polymorphs of magnesium sulfate have been theoretically study by means of DFT calculations up to 45 GPa. We determined that at ambient conditions gamma MgSO4 is an unstable…
The structural and electronic properties of the wurtzite phase of the InAs and GaAs compounds are, for the first time, studied within the framework of Density Functional Theory (DFT). We used the full-potential linearized augmented plane…
The DFT/vdW-WF2s1 method based on the generation of localized Wannier functions, recently developed to include the van der Waals interactions in the Density Functional Theory and describe adsorption processes on metal surfaces by taking…
We present a first-principles investigation of structural, electronic and optical properties of bulk crystalline Ag3N, AgN and AgN2 based on density functional theory (DFT) and many-body perturbation theory. The equation of state (EOS),…
We present theoretical study of relative stability as well as of the magnetic and electronic properties of AgF2 and CuF2, in two related structural forms: orthorhombic (ambient pressure form of AgF2) and monoclinic (ambient pressure form of…
Using diffusion Monte Carlo (DMC) and density functional theory (DFT) calculations, we examined the structural stability and interlayer binding properties of PtSe$_2$, a representative transition metal dichalcogenide (TMD) with strong…
Ab initio investigations of structural, electronic, and dynamical properties of the high-temperature $\beta$ phase of copper pyrophosphate were performed using density functional theory. The electronic band structure shows the Mott…
We introduce a general approach for the simulation of quantum vibrational states of (symmetric and asymmetric) double-well potentials in molecules and materials for thermodynamic and spectroscopic applications. The method involves solving…
We investigate the equation of states of the $\beta$-polymorph of cyclotetramethylene tetranitramine (HMX) energetic molecular crystal using DFT-D2, a first-principles calculation based on density functional theory (DFT) with van der Waals…
Multi-dimensional constrained covariant density functional theories were developed recently. In these theories, all shape degrees of freedom \beta_{\lambda\mu} deformations with even \mu are allowed, e.g., \beta_{20}, \beta_{22},…
The microscopic knowledge of the structural, energetic, and electronic properties of scandium fluoride is still incomplete, despite the relevance of this material as an intermediate for the manufacturing of Al-Sc alloys. In a work based on…
We present an \textit{ab-initio} study of the quasi-2D layered perovskite Sr$_3$Hf$_2$O$_7$ com\-pound, performed within the framework of the Density Functional Theory and lattice dynamics analysis. At high temperatures, this compound takes…
We use first-principles density functional theory (DFT) within the local density approx- imation (LDA) to ascertain the ground state structure of real and theoretical compounds with the formula ABS3 (A = K, Rb, Cs, Ca, Sr, Ba, Tl, Sn, Pb,…
An ab initio pseudopotential method based on density functional theory, generalized gradient corrections to exchange and correlation, and projector-augmented waves is used to investigate structural, energetical, electronic and optical…