Related papers: Correlation Driven Phonon Anomalies in Bulk FeSe
Effective field theory (EFT) methods for a uniform system of fermions with short-range, natural interactions are extended to include pairing correlations, as part of a program to develop a systematic Kohn-Sham density functional theory…
We extend density functional perturbation theory for lattice dynamics with fully relativistic ultrasoft pseudopotentials to magnetic materials. Our approach is based on the application of the time-reversal operator to the Sternheimer linear…
Time-domain femtosecond laser spectroscopic measurements of the ultrafast lattice dynamics in 2H-MoTe2 bulk crystals were carried out to understand the carrier-phonon interactions that govern electronic transport properties. An unusually…
We employ dynamical mean-field theory (DMFT) combined with density functional theory (DFT) and the non-equilibrium Green's function technique to investigate the steady-state transport properties of an Fe/MgO/Fe magnetic tunnel junction…
We have performed extensive ab initio calculations to investigate phonon dynamics and their possible role in superconductivity in BaFe2As2 and related systems. The calculations are compared to inelastic neutron scattering data that offer…
The magnetic ground state of FeRh is highly sensitive towards the lattice constant. This, in addition to partially filled d-shells of Fe and Rh, posed a significant challenge for Density Functional Theory (DFT) calculations in the past.…
We present a constrained density functional perturbation theory scheme for the calculation of structural and harmonic vibrational properties of insulators in the presence of an excited and thermalized electron-hole plasma. The method is…
Studies connected with the investigations of non-Fermi liquid (NFL) systems continue to attract interest in condensed matter physics community. Understanding the anomalous physical properties exhibited by such systems and its related…
The transport properties of diluted magnetic semiconductors (DMS) are calculated using dynamical mean field theory (DMFT) and Boltzmann transport theory. Within DMFT we study the density of states and the dc-resistivity, which are strongly…
The electronic structures, lattice dynamics, and magnetic properties of crystal {\beta}-FeSe under hydrostatic pressure have been studied by using the first-principles electronic structure calculations with van der Waals (vdW) corrections.…
Electronic structures of FeSi and Fe$_{1.02}$Si$_{0.98}$ under pressure (achieved through volume compression) have been investigated by using DFT+DMFT and KKR-CPA methods, respectively. The widening of band-gap with increasing pressure…
Recent neutron scattering experiments on V2O3 show that the magnetic fluctuations on the metallic side of the antiferromagnetic metal-insulator transition are not related to the spin structure of the insulator, but rather to the…
Anomalously large fluctuation diamagnetism around the superconducting critical temperature has been recently observed on iron selenide (FeSe) [S. Kasahara et al., unpublished]. This indicates that superconducting fluctuations (SCFs) play a…
First-principles phonon calculations along with Kohn-Sham density functional theory (DFT) is an essential tool to study the lattice dynamics, thermodynamical properties and phase-transitions of materials. The two full-Heusler compounds…
Classical density functional theory (DFT) is a statistical mechanical theory for calculating the density profiles of the molecules in a liquid. It is widely used, for example. to calculate the density distribution of the molecules in the…
Odd diffusion breaks time-reversal symmetry in overdamped systems through transverse probability currents while preserving equilibrium steady states. In this work, we develop a dynamical density functional theory (DDFT) for dense…
We present an efficient and systematically convergent approach to all-electron real-time time-dependent density functional theory (TDDFT) calculations using a mixed basis, termed as enriched finite element (EFE) basis. The EFE basis…
This thesis is a theoretical study of thermodynamic, point-defect formation and diffusion properties in Fe-Ni alloys with a focus on the magnetochemical effects. The results are derived from density functional theory (DFT) calculations and…
The self consistent version of the density functional theory (DFT) is presented, which allows to calculate the ground state and dynamic properties of finite multi-electron systems such as atoms, molecules and clusters. The exact functional…
We examine the out-of-equilibrium dynamical evolution of density profiles of ultrasoft particles under time-varying external confining potentials in three spatial dimensions. The theoretical formalism employed is the dynamical density…