Related papers: van der Waals forces stabilize low-energy polymorp…
We reassess the phase diagram of high-pressure solid hydrogen using mean-field and many-body wave function based approaches to determine the nature of phase III of solid hydrogen. To discover the best candidates for phase III, density…
We show that the usual sum of $R^{-6}$ contributions from elements separated by distance $R$ can give \emph{qualitatively} wrong results for the electromagnetically non-retarded van der Waals interaction between non-overlapping bodies. This…
In this paper, the structural, electronic, mechanical and optical properties of antimonene-bismuthene Van-der Waals heterostructure (Sb-Bi HS) were calculated based on the first principle density functional theory. We explored different…
In principle, density functional theory yields the correct ground-state densities and energies of electronic systems under the action of a static external potential. However, traditional approximations fail to include Van der Waals energies…
Electronic structure of layered van der Waals ferromagnet CrI$_{3}$ is studied with self consistent diagrammatic approaches beyond GW approximation. Considerable improvement in the calculated band gap as compared to the non-self-consistent…
In this paper we have studied Van-Der-Waals fluid system with the generalized EOS as as discussed in the recent works of Kremer, G.M [1, 4], Vardiashvili, G [2], Jantsch, R.C [3], Capozziello, S [5]. and are functions of energy density and…
Ga$_2$O$_3$ and its polymorphs are attracting increasing attention. The rich structural space of polymorphic oxide systems such as Ga$_2$O$_3$ offers potential for electronic structure engineering, which is of particular interest for a…
A local approximation for dynamic polarizability leads to a nonlocal functional for the long-range dispersion interaction energy via an imaginary-frequency integral. We analyze several local polarizability approximations and argue that the…
The complex physics of self-assembly in colloidal crystals on deformable interfaces and surfaces poses interesting possibilities for the designability and synthesis of next-generation metamaterials. The goal of this article is to…
Layered materials with non-centrosymmetric stacking order are attracting increasing interest due to the presence of ferroelectric polarization, which is dictated by weak interlayer hybridization of atomic orbitals. Here, we use density…
Recently, progress has been made in the understanding of anomalous vibrational excitations in amorphous solids. In the lowest-frequency region, the vibrational spectrum follows a non-Debye quartic law, which persists up to zero frequency…
Two-dimensional van der Waals (2D vdW) materials that display ferromagnetism and piezoelectricity have received increased attention. Despite numerous 2D materials have so far been reported as ferromagnetic, developing an air stable and…
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 static and dynamic properties of the alkaline-earth atoms in their metastable state are computed in a configuration interaction approach with a semi-empirical model potential for the core. Among the properties determined are the scalar…
ErAl$_3$ can form in either a trigonal ($\alpha$) or cubic ($\beta$) polymorph and this paper investigates the physical properties of these polymorphs through characterizations of single crystals grown in an aluminum flux. We demonstrate…
The process of structural relaxation in disordered solids subjected to repeated tension-compression loading is studied using molecular dynamics simulations. The binary glass is prepared by rapid cooling well below the glass transition…
We present a first-principles investigation of structural and elastic properties of experimentally observed phases of bulk SrRuO$_3$ - namely orthorhombic, tetragonal, and cubic - by applying density functional theory (DFT) approximations.…
We report the results of the X-ray diffraction study of B2O3 glass in the pressure interval up to 10 GPa in the 300-700 K temperature range, the results of in-situ volumetric measurements of the glass at pressures up to 9 GPa at room…
The energy landscape of carbon is exceedingly complex, hosting diverse and important metastable phases, including diamond, fullerenes, nanotubes and graphene. Searching for structures, especially those with large unit cells, in this…
The art of making structural, polymeric and metallic glasses is rapidly developing with many applications. A limitation to their use is their mechanical stability: under increasing external strain all amorphous solids respond elastically to…