相关论文: Lattice vibrations and electronic properties of Ga…
Since the emergence of monolayer graphene as a promising two-dimensional material, many other monolayer and few-layer materials have been investigated extensively. An experimental study of few-layer Si2Te3 was recently reported, showing…
The vibrational properties of three sodosilicate glasses have been investigated in the framework of Density Functional Theory. The pure vibrational density of states has been calculated for all systems and the different vibrational modes…
Metal monochalcogenide GaSe is a classic layered semiconductor that has received increasing research interest due to its highly tunable electronic and optical properties for ultrathin electronics applications. Despite intense research…
The lattice dynamics of coesite has been studied by a combination of diffuse x-ray scattering, inelastic x-ray scattering and an ab initio lattice dynamics calculation. The combined technique gives access to the full lattice dynamics in…
Recent advances in nanowire synthesis have enabled the realization of crystal phases that in bulk are attainable only under extreme conditions, i.e. high temperature and/or high pressure. For group IV semiconductors this means access to…
Understanding lattice dynamics is central to elucidating the microscopic origin of charge density waves (CDWs), particularly in materials where electron-phonon coupling can play a dominant role. Raman spectroscopy, combined with…
The impact of Ge vacancies on the low-temperature lattice dynamics of single-crystalline GeTe was investigated through a comparative study of two off-stoichiometric samples: Ge$_{0.8}$Te (S$_1$) and Ge$_{0.88}$Te (S$_2$). X-ray diffraction…
Vibration properties of Zn(1-x)Be(x)Se, a mixed II-VI semiconductor haracterized by a high contrast in elastic properties of its pure constituents, ZnSe and BeSe, are simulated by first-principles calculations of electronic structure,…
The electronic properties of the twisted InSe bilayer are studied by large-scale density functional theory. Spectral Function Unfolding reveals that the electronic structure of the twisted system can be described in terms of a combination…
Among the most common few-layers transition metal dichalcogenides (TMDs), WSe2 is the most challenging material from the lattice dynamics point of view. Indeed, for a long time the main two phonon modes (A1g and E12g) have been wrongly…
Self-organized silicide nanowires are considered as main building blocks of future nanoelectronics and have been intensively investigated. In nanostructures, the lattice vibrational waves (phonons) deviate drastically from those in bulk…
Twisted graphene bilayers show a complex electronic structure, further modified by interaction effects. The main features can be obtained from effective models, which make use a few phenomenological parameters. We analyze the influence of…
We combine polarization-resolved low frequency Raman microscopy and dispersion-corrected density-functional calculations (DFT-D3) to study polymorph-dependent lattice vibrations in coronene, a model molecular system for nanographenes and…
In this study, we use first-principles calculations to investigate the stacking-dependent electronic properties of GaSe/GaTe van der Waals heterobilayers. By analyzing five representative stacking configurations--AA, AA$'$, A$'$C, A$'$B,…
A low twist angle between the two stacked crystal networks in bilayer graphene enables self-organized lattice reconstruction with the formation of a periodic domain. This superlattice modulates the vibrational and electronic structures,…
Twisted trilayer graphene hosts two moir\'e superlattices originating from two interfaces between graphene layers. However, the system is generally unstable to lattice relaxation at small twist angles and is expected to show a significantly…
We theoretically study the lattice relaxation in the twisted bilayer graphene (TBG) and its effect on the electronic band structure. We develop an effective continuum theory to describe the lattice relaxation in general TBGs and obtain the…
Phonon spectra of CdSe nanoplatelets (2-6 ML) with the zinc-blende structure were calculated from first principles within the density-functional theory. It turned out that the Lamb modes in nanoplatelets are in fact optical rather than…
In this review, we present recent works on materials whose common point is the presence of electronic bands of very low dispersion, called "flat bands", which are due to specific atomic order effects without electron interactions. These…
Stable structures of layered SnS and SnSe and their associated electronic and vibrational spectra are predicted using first-principles DFT calculations. The calculations show that both materials undergo a phase transformation upon thinning…