相关论文: Crystal engineering using functionalized adamantan…
The work presents the electronic structure, spin state and optical properties of TM-dinuclear molecules (TM = Cr, Mn, Fe, Co, and Ni) which was modelled according to the recently reported Pt$^{II}$-dinuclear complex…
Chemical functionalization is an effective means to tune electronic and crystal structure of two-dimensional material, which may be crucial for moder microelectronics industry. Based on the first-principle calculation and an iterative…
We have studied the optical conductivity of two-dimensional (2D) semiconducting transition metal dichalcogenides (STMDC) using ab-initio density functional theory (DFT). We find that this class of materials presents large optical response…
In this review paper we introduce at first the cage nature of diamondoid molecules, the variety of their crystalline lattice structures, the nature of their structural isomers, their stereoisomers, and their other molecular specificities.…
The optical and electronic properties of crystalline Li2TeO3, which is a tellurite glass, is studied in the framework of density functional theory (DFT) implemented software SIESTA. The material has monoclinic symmetrized structure and the…
Phononic crystals and acoustic meta-materials are used to tailor phonon and sound propagation properties by facilitating artificial, periodic structures. Analogous to photonic crystals, phononic band gaps can be created, which influence…
The vibrational properties of two-dimensional phononic crystals are studied with large-scale molecular dynamics simulations and finite element method calculation. The vibrational band structure derived from the molecular dynamics…
First-principles density functional calculations reveal that aluminum can form planar chains in zigzag and ladder structures. The most stable one has equilateral triangular geometry with four nearest neighbors; the other stable zigzag…
Amorphous materials offer unique functional characteristics, which are often not observed in their crystalline counterparts. This makes them invaluable for many technological applications, such as diffusion barriers in semiconductor…
UV emitters based on the semiconductor alloy aluminium gallium nitride, (Al,Ga)N, have attracted significant interest in recent years due to their potential for optoelectronic devices. To guide the design of such devices with improved…
Experimentally detected ultrafast spin-avalanches spreading in crystals of molecular (nano)magnets (Decelle et al., Phys. Rev. Lett. 102, 027203 (2009)), have been recently explained in terms of magnetic detonation (Modestov et al., Phys.…
We developed a lattice dynamical theory of an atomically-thin compressional piezoelectric resonator. Acoustic and optical dynamic displacement response functions are derived and account for frequency-dependent electromechanical coupling.…
The phonon spectrum of cubic BaThO$_3$ with the perovskite structure is calculated from first principles within the density functional theory. The analysis of unstable modes in the phonon spectrum enables to determine the symmetry of all…
We observed highly efficient manipulation of the 530 MeV positron beam at Mainz Microtron via bent crystals. The low beam divergence revealed a fine structure in the angular distribution of channeled particles. A compact analytical model,…
Density functional theory has been applied to investigate the electronic structure and lattice stability of molybdenene monolayer in both its hexagonal and triclinic phases, within ultrasoft pseudopotential approach. In agreement with…
The electronic structure of AlN in wurtzite and zinc-blende phases is studied experimentally and theoretically. By using x-ray emission spectroscopy, the Al 3p, Al 3s and N 2p spectral densities are obtained. The corresponding local and…
Efficiently predicting properties of porous crystalline materials has great potential to accelerate the high throughput screening process for developing new materials, as simulations carried out using first principles model are often…
New materials are currently sought for use in spintronics applications. Ferromagnetic materials with half metallic properties are valuable in this respect. Here we present the electronic structure and magnetic properties of binary compounds…
Zirconium alloys are used as nuclear fuel cladding material due to their mechanical and corrosion resistant properties together with their favorable cross-section for neutron scattering. At running conditions, however, there will be an…
This study investigates hydrogen permeation in titanium aluminium nitride (TiAlN) using ab initio density functional theory (DFT) for cubic and hexagonal crystal structures. Despite the significance of hydrogen barriers, the potential of…