Related papers: Lattice dynamical calculations of infinite layer i…
Metal-organic frameworks (MOFs) are highly porous and versatile materials studied extensively for applications such as carbon capture and water harvesting. However, computing phonon-mediated properties in MOFs, like thermal expansion and…
Electronic structure calculations in the time domain provide a deeper understanding of nonequilibrium dynamics in materials. The real-time Boltzmann equation (rt-BTE), used in conjunction with accurate interactions computed from first…
Time- and angle-resolved extreme ultraviolet photoemission spectroscopy is used to study the electronic structure dynamics in BaFe$_2$As$_2$ around the high-symmetry points $\Gamma$ and $M$. A global oscillation of the Fermi level at the…
Two-dimensional (2D) ZrS2 monolayer (ML) has emerged as a promising candidate for thermoelectric (TE) device applications due to its high TE figure of merit, which is mainly contributed by its inherently low lattice thermal conductivity.…
The electronic and magnetic properties of the delafossite CuFeO2 are investigated by means of electronic structure calculations. They are performed using density functional theory in the generalized gradient approximation as well as the new…
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,…
This work provides the community with an easily executable open-source Python package designed to automize the evaluation of Interfacial Phonons (InterPhon). Its strategy of arbitrarily defining the interfacial region and periodicity…
We report first principles linear response calculations on NaCoO$_2$. Phonon frequencies and eigenvectors are obtained throughout the Brillouin zone for two geometries with different Na site occupancies. While most of the phonon modes are…
Inelastic neutron scattering measurements demonstrate that the magnetic interactions in antiferromagnetic LaFeAsO are two-dimensional. Spin wave velocities within the Fe layer and the magnitude of the spin gap are similar to the…
We present a Raman scattering study of Ca$_2$RuO$_4$, in which we investigate the temperature-dependence of the lattice dynamics and the electron-phonon interaction below the metal-insulator transition temperature ({\it T}$_{\rm MI}$).…
We report measurements of the phonon dispersion relations in non-superconducting, oxygen-deficient PrBa2Cu3O6+x (x ~ 0.2) by inelastic neutron scattering. The data are compared with a model of the lattice dynamics based on a common…
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…
Elastic constant C_{11} and piezoelectric stress constant e_{1,11} of two-dimensional (2D) dielectric materials comprising h-BN, 2H MoS2 and other transition metal dichalcogenides (TMDCs) and -dioxides (TMDOs) are calculated using lattice…
We investigate the transient photoexcited lattice dynamics in a layered perovskite Mott insulator Sr2IrO4 by femtosecond X-ray diffraction using a laser plasma-based X-ray source. Ultrafast structural dynamics of Sr2IrO4 thin films are…
Recent experimental studies have demonstrated the possibility of utilizing strong terahertz pulses to manipulate individual ferroic orders on pico- and femtosecond timescales. Here, we extend these findings and showcase the simultaneous…
The accuracy of classical physical property predictions using molecular dynamics simulations is determined by the quality of the interatomic potentials. Here we introduce a training approach for empirical interatomic potentials (EIPs) which…
The full phonon dispersion relations of lead titanate and lead zirconate in the cubic perovskite structure are computed using first-principles variational density-functional perturbation theory, with ab initio pseudopotentials and a…
Topological materials provide an exclusive platform to study the dynamics of relativistic particles in table-top experiments and offer the possibility of wide-scale technological applications. ZrSiS is a newly discovered topological…
This study reports first synthesis of MXene-derived co-existing phases. New family of two-dimensional materials such as Ti3C2 namely MXene, having transition metal forming hexagonal structure with carbon atoms have attracted tremendous…
The lattice instabilities of perovskite structure oxides are responsible for many of their interesting properties, such as temperature-dependent ferroelectric phase transitions. First-principles calculations using linear response theory…