相关论文: Improved Calculation of Acoustic Deformation Poten…
A new method for calculation of band structure has been proposed based on the Green's function theory and local sampling. Potential energy in the Hamiltonian of Schrodinger's equation is approximated with a series of sampled Dirac delta…
Electron-phonon ($e$-ph) interactions are pervasive in condensed matter, governing phenomena such as transport, superconductivity, charge-density waves, polarons and metal-insulator transitions. First-principles approaches enable accurate…
Phonons are fundamentally important for many materials properties, including thermal and electronic transport, superconductivity, and structural stability. Here, we describe a method to compute phonons in correlated materials using…
The thermoelectric properties of 1.6 nm-thick Si square nanowires with [100] crystalline orientation are calculated over a wide temperature range from 0 K to 1000 K, taking into account atomistic electron-phonon interaction. In our model,…
The mechanisms causing the reduction in lattice thermal conductivity in highly P- and B-doped Si are looked into in detail. Scattering rates of phonons by point defects, as well as by electrons, are calculated from first principles. Lattice…
Density functional theory (DFT) was employed to study the stress-strain behavior, elastic instabilities, and metallization during a solid-solid phase transformation (PT) between semiconducting Si I (cubic A4) and metallic Si II (tetragonal…
We investigate the phonon-induced decoherence and dissipation in a donor-based charge quantum bit realized by the orbital states of an electron shared by two dopant ions which are implanted in a silicon host crystal. The dopant ions are…
We calculate low-frequency Raman scattering from the confined acoustic phonon modes of CdS1-xSex nanoparticles embedded in borosilicate glass. The calculation of the Raman scattering by acoustic phonons in nanoparticles has been performed…
The design of novel cathode materials for Li-ion batteries would greatly benefit from accurate first-principles predictions of structural, electronic, and magnetic properties as well as intercalation voltages in compounds containing…
A coherent theory for the superconductivity of both conventional and unconventional superconductors is currently lacking. Here we show that superconductivity arises from the formation of a symmetry-broken superconducting configuration (SCC)…
Phonon energies at finite temperatures shift away from their harmonic values due to anharmonicity. In this paper, we have realized the rigorous calculation of phonon energy shifts of silicon by three and four-phonon scattering from first…
Experimental phonon imaging in diamond anvils cell is demonstrated to be an adequate tool to extract the complete set of elastic constants of single-crystalline silicon up to the ZB$\rightarrow \beta-$Sn transition (10 GPa). Contrary to…
A new scheme for constructing approximate effective electron potentials within density-functional theory is proposed. The scheme consists of calculating the effective potential for a series of reference systems, and then using these…
Interactions of charge carriers with lattice vibrations, or phonons, play a critical role in unconventional electronic transport of metals and semimetals. Recent observations of phonon-mediated collective electron flow in bulk semimetals,…
An effective mass based model accounting for the conduction band quantization in a high aspect ratio semiconductor nanotip is developed to describe injected electron transport and subsequent electron emission from the nanotip. A transfer…
The core structure of dislocations is critical to their mobility, cross slip, and other plastic behaviors. Atomistic simulation of the core structure is limited by the size of first-principles density functional theory (DFT) calculation and…
The optical properties of defects in solids produce rich physics, from gemstone coloration to single-photon emission for quantum networks. Essential to describing optical transitions is electron-phonon coupling, which can be predicted from…
Adjustment of the behavior of the potential energy of nuclear deformation, defined as the sum of the energies of lowest-lying occupied single-particle levels in a deformed finite potential with a pairing correction, is considered by taking…
A simplified density functional theory (DFT) method for charged adsorbates on an ultrathin, insulating film supported by a metal substrate is developed and presented. This new method is based on a previous DFT development that uses a…
Silicon carbide (SiC) is an essential material for next generation semiconductors and components for nuclear plants. It's applications are strongly dependent on its thermal conductivity, which is highly sensitive to microstructures.…