Related papers: Microscopic study of the He2-SF6 trimers
We derive and analyze a novel approach for modeling and computing the mechanical relaxation of incommensurate 2D heterostructures. Our approach parametrizes the relaxation pattern by the compact local configuration space rather than real…
We investigate WSe$_2$-MoSe$_2$ heterobilayers with different twist angles $\theta \pm \delta$ between the two layers, by low-frequency Raman scattering. In sufficiently aligned samples with $\theta=0^\circ$, or $\theta=60^\circ$, and…
A cornerstone of numerical homogenization is the equivalence of the microscopic and the macroscopic energy densities, which is referred to as Hill-Mandel condition. Among these coupling conditions, the cases of periodic, linear displacement…
We report the existence of a universal trimer state induced by an impurity interacting with a two-component spin-orbit coupled Fermi gas in two dimensions. In the zero-density limit with a vanishing Fermi sea, the trimer is stabilized by…
Precise numerical calculations of bound states of a three-atomic Helium cluster are performed. The modern techniques of solution of Faddeev equations are combined to obtain an efficient numerical scheme. Binding energies and other…
Modulating electronic structure of two-dimensional (2D) materials represents an exciting avenue for tailoring their optoelectronic properties. Here, we identify a strain-induced, cooperative effect of intraband and interband excitations…
Phosphorene, a well-studied 2D allotrope of phosphorus, features unique properties such as widely tunable bandgap, high carrier mobility, and remarkable intrinsic in-plane anisotropy. Utilizing these structural and electronic properties, we…
The bound states of the fermionic ^3He(2 ^3S_1)+ ^3He(2 ^3P_j)system, where j=0,1,2, are investigated using the recently available ab initio short-range ${}^{1,3,5}\Sigma^{+}_{g,u}$ and ${}^{1,3,5}\Pi_{g,u}$ potentials computed by Deguilhem…
The addition of alloying elements plays an essential role in helium (He) behaviours produced by transmutation in metal alloys. Effects of solutes (Ni, Cr, Ti, P, Si, C) on the behaviours of He and He-He pair in face-centred cube (fcc) iron…
We investigate the interplay between frustration and zero-point quantum fluctuations in the ground state of the triangular and $J_1{-}J_2$ Heisenberg antiferromagnets, using finite-size spin-wave theory, exact diagonalization, and quantum…
We introduce a systematic expansion tailored to systems with strong local interactions and capable of computing response functions, including finite DC transport, analytically. The expansion is controlled by a small parameter $s^2$ that…
We propose a physically motivated decomposition of DFT 3-body nonadditive interaction energies into the exchange and density-deformation (polarization) components. The exchange component represents the effect of the Pauli exclusion in the…
Half-Heuslers, an emerging thermoelectric material group, has complex bandstructures with multiple bands that can be aligned through band engineering approaches, giving us an opportunity to improve their power factor. In this work, going…
We have calculated thermodynamic and spectral properties of Ce metal over a wide range of volume and temperature, including the effects of 4f electron correlations, by the merger of the local density approximation and dynamical mean field…
The results of the ab initio FLAPW-GGA calculations of the band structure of the newly synthesized tetragonal (space group P4/nmm) layered iron phosphide-oxide: 17K superconductor Sr4Sc2Fe2P2O6 are presented. For Sr4Sc2Fe2P2O6 the optimized…
We present comprehensive \textsl{ab initio} calculations of CO$_{\rm 2}$-H$_{\rm 2}$ and CO$_{\rm 2}$-He collisional properties from first principles, employing CCSD(T), potential calculations together with close-coupling dynamical…
A simple three-body model of 6He is extended to include sd-continuum states in the picture in addition to the already investigated p-states. The role of different continuum components in the weakly bound nucleus 6He is studied by coupling…
A detailed tight-binding analysis of the electron band structure of the CuO_2 plane of layered cuprates is performed within a sigma-band Hamiltonian including four orbitals - Cu3d_x^2-y^2, Cu4s, O2p_x, and O2p_y. Both the experimental and…
The purpose of this paper is to investigate experimental and numerical dynamic responses of a preloaded vibro-impacting Hertzian contact under sinusoidal excitation. Dynamic response under random excitation is analysed in the second part of…
The 4He3 system is investigated using a hard-core version of the Faddeev differential equations and realistic 4He-4He interactions. We calculate the binding energies of the 4He trimer but concentrate in particular on scattering observables.…