- Phonon Thermal Transport in UO2 via Self|Consistent Perturbation ...🔍
- Thermodynamics of Interacting Phonons Lyuwen Fu Submitted in ...🔍
- Chris A Marianetti 🔍
- Comparing first|principles density functionals plus corrections for the ...🔍
- Electron–phonon physics from first principles using the EPW code🔍
- First|principles Phonon Calculations with Phonopy and Phono3py🔍
- GaN|II — EPW documentation🔍
- Phonons and Lattice Dynamics🔍
Precisely computing phonons via irreducible derivatives
Phonon Thermal Transport in UO2 via Self-Consistent Perturbation ...
However, accurately computing phonon interactions in ... The cubic and quartic phonon interactions were calculated via the bundled irreducible ...
Thermodynamics of Interacting Phonons Lyuwen Fu Submitted in ...
shift and thermal conductivity using our space group irreducible derivatives. ... that each irreducible derivative is resolved as precisely as possible. Given ...
Chris A Marianetti (0000-0003-3812-2751) - ORCID
Precisely computing phonons via irreducible derivatives. Physical Review B ... Anharmonic phonon behavior via irreducible derivatives: Self-consistent ...
Anharmonic phonon behavior via irreducible derivatives: Self-consistent perturbation theory and molecular dynamics. E Xiao and CA Marianetti, PHYSICAL REVIEW ...
Comparing first-principles density functionals plus corrections for the ...
Precisely computing phonons via irreducible derivatives, Phys. Rev. B, № 107, с. 174302 https://doi.org/10.1103/physrevb.107.174302; Self-interaction ...
EFRC: Thermal Energy Transport Under Irradiation (TETI)
... accurately resolving phonon lifetimes using inelastic neutron scattering (INS) measurements. Phonon lifetimes are a key component to theories of thermal ...
Electron–phonon physics from first principles using the EPW code
... computing electron–phonon properties without employing Wannier–Fourier interpolation. At the end of this section, we discuss recent advances ...
First-principles Phonon Calculations with Phonopy and Phono3py
Accurate phonon calculation requires accurate derivatives of crystal potential with respect to atomic displacements that are called force ...
We first compute the dynamical matrix and electron-phonon matrix element using density functional perturbation theory on the irreducible Brillouin-Zone. To ...
Phonons and Lattice Dynamics - University of York
κ,α and F+ κ,α for +ve and -ve displacements. Compute numerical derivative using central-difference formula ... From there calculation proceeds exactly as for ...
Total energy derivatives can be computed using either direct approaches (e.g., finite differences, ... Γ-point phonons, yielding directly the derivative. Φ ...
2.1. Phonons - Wiley Online Library
Using the irreducible representations displayed in Section. 2.1.3.3.1, we write down the projection operator for representa- tion ً1 ق according to equation ...
... derivatives of total energy (2DTE) with respect to these perturbations. Presently, they can be of four types: phonons ... Irreducible Brillouin Zone (with kptopt= ...
Symmetry characterization of electrons and lattice excitations
exactly 3r phonon branches. This corresponds to the 3r degrees of freedom of ... according to irreducible representations of phonon. These irreducible ...
6.1. ANPHON: Input files — ALAMODE 1.5.0 documentation
Phonon band is connected by using the similarity of eigenvectors. 2. Same as ... phonon modes at the irreducible momentum grid of KMESH_INTERPOLATE ...
Emergence Without Limits: the Case of Phonons - PhilSci-Archive
very simply using only relevant phonon variables. ... developed a view of emergence which corresponds to in-practice irreducibility or the requirement to use ...
A database of computed Raman spectra of inorganic compounds ...
A small fraction of an incident light beam is scattered when it passes through a substance, or more precisely a material. ... phonons. From ...
First-principles Phonon Calculations with Phonopy and Phono3py
Using DFPT, phonons at any wave vectors are calculated exactly. By the same ... The inset shows phonon MFP derivatives of the cumulative LTCs [Eq. (56)] ...
Symmetry Relationships Between Crystal Structures
... via a common subgroup? 207. 15.5 Growth and transformation twins. 210. 15.6 ... derivatives);. • partial vacation of atomic positions;. • partial occupancy ...
Anharmonic elastic and phonon properties of Si - Rutgers Physics
... via. B. 1xx P. Bxx wo. By. Bxx. CAVZ. Bxx. H. 9. 2. @n wo where internal-strain ... derivative of the zone-center optical-phonon frequency. By adjusting the ...