相关论文: Electronic and phononic properties of cinnabar: ab…

We present first-principles calculations of metallic atomic hydrogen in the 400-600 GPa pressure range in a tetragonal structure with space group $I4_1/amd$, which is predicted to be its first atomic phase. Our calculations show a band…

The phonon spectral function of the one-dimensional Holstein model is obtained within weak and strong-coupling approximations based on analytical self-energy calculations. The characteristic excitations found in the limit of small…

Using electrical transport experiments and shot noise thermometry, we investigate electron-phonon heat transfer rate in a suspended bilayer graphene. Contrary to monolayer graphene with heat flow via three-body supercollision scattering, we…

We have surveyed the in-plane transport properties of the graphene twist bilayer using (i) a low-energy effective Hamiltonian for the underlying electronic structure, (ii) an isotropic elastic phonon model, and (iii) the linear Boltzmann…

Deviations from diffusive heat transport in high thermal conductivity crystalline insulators are generally understood within the framework of the phonon Boltzmann Transport Equation. However, for low thermal conductivity materials with…

An experimental study of optical phonon modes, both normal and interface (IF) phonons, in bilayer strain-coupled InAs/GaAs_(1-x)Sb_x quantum dot heterostructures has been presented by means of low-temperature polarized Raman scattering. The…

The effect of pressure on optical phonon frequencies of MgB$_2$ has been calculated using the frozen-phonon approach based on a pseudopotential method. Gr\"uneisen parameters of the harmonic mode frequencies are reported for the…

Thermal properties are of great interest in modern electronic devices and nanostructures. Calculating these properties is straightforward when the device is made from a pure material, but problems arise when alloys are used. Specifically,…

First-principles calculations are used in order to investigate phonon anomalies in non-magnetic and magnetic Heusler alloys. Phonon dispersions for several systems in their cubic L2$\mathrm{_1}$ structure were obtained along the [110]…

We present a comprehensive computational study on the properties of face-centered cubic and hexagonal chalcogenide Ge2Sb2Te5. We calculate the electronic structure using density functional theory (DFT); the obtained density of states (DOS)…

We have investigated the electronic, vibrational, optical, thermal and piezoelectric properties of LiNbO$_3$, LiTaO$_3$ and Li$_2$NbTaO$_6$ using the first-principles calculation based on the density functional theory. It also shows…

We investigate the structural, electronic, vibrational, power and transport properties of the $\beta$ allotrope of Ga$_2$O$_3$ from first-principles. We find phonon frequencies and elastic constants that reproduce the correct band ordering,…

We have used ab-initio density functional theory technique to understand the phase transitions and structural changes in various high temperature/pressure phases of LiAlO2. The electronic band structure as well as phonon spectra are…

Electric dipole and polarizability surfaces are developed for the methanol (CH$_3$OH) molecule using ab initio electronic structure data, computed at the CCSD/aug-cc-pVTZ level of theory, and equivariant neural networks. These property…

The theory of the interaction of electrons with acoustic phonons in multilayer nitride-based AlN/GaN nanostructures was developed for the first time at $T\geqslant 0$ using the method of finite-temperature Green's functions and Dyson…

Phonons, quantized vibrations of the atomic lattice, are fundamental to understanding thermal transport, structural stability, and phase behavior in crystalline solids. Despite advances in computational materials science, most predictions…

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…

We investigate the vibrational, optical, and electronic properties of insulating YbN thin films using Raman spectroscopy, Fourier-transform infrared spectroscopy, and electrical transport measurements, supported by density functional…

Phonons crucially impact a variety of properties of organic semiconductor materials. For instance, charge- and heat transport depend on low-frequency phonons, while for other properties, such as the free energy, especially high-frequency…

The enhancement of thermoelectric figure of merit ZT requires to either increase the power factor or reduce the phonon conductance, or even both. In graphene, the high phonon thermal conductivity is the main factor limiting the…