Polarons in materials
Polarons are quasiparticles that easily form in polarizable materials due to the coupling of
excess electrons or holes with ionic vibrations. These quasiparticles manifest themselves in …
excess electrons or holes with ionic vibrations. These quasiparticles manifest themselves in …
Oxide–and silicate–water interfaces and their roles in technology and the environment
Interfacial reactions drive all elemental cycling on Earth and play pivotal roles in human
activities such as agriculture, water purification, energy production and storage …
activities such as agriculture, water purification, energy production and storage …
Beyond the quasiparticle approximation: Fully self-consistent calculations
We present quasiparticle (QP) energies from fully self-consistent GW (sc GW) calculations
for a set of prototypical semiconductors and insulators within the framework of the projector …
for a set of prototypical semiconductors and insulators within the framework of the projector …
Mechanical, optoelectronic and thermoelectric properties of the transition metal oxide perovskites YScO3 and LaScO3: first principle calculation
In this paper, we report a density functional theory (DFT) calculation study based on the full
potential linear augmented plane wave (FP-LAPW) to discuss the mechanical stability as …
potential linear augmented plane wave (FP-LAPW) to discuss the mechanical stability as …
Exploring the role of nonlocal Coulomb interactions in perovskite transition metal oxides
Employing the density functional theory incorporating on-site and inter-site Coulomb
interactions (DFT+ U+ V), we have investigated the role of the nonlocal interactions on the …
interactions (DFT+ U+ V), we have investigated the role of the nonlocal interactions on the …
Orbital-overlap-driven hybridization in 3d-transition metal perovskite oxides LaMO3 (M = Ti-Ni) and La2CuO4
The wide tunability of strongly correlated transition metal (TM) oxides stems from their
complex electronic properties and the coupled degrees of freedom. Among the perovskite …
complex electronic properties and the coupled degrees of freedom. Among the perovskite …
First-principles exploration of oxygen vacancy impact on electronic and optical properties of ABO 3− δ (A= La, Sr; B= Cr, Mn) perovskites
ABO3− δ perovskites are utilized in many applications including optical gas sensing for
energy systems. Understanding the opto-electronic properties allows rational selection of …
energy systems. Understanding the opto-electronic properties allows rational selection of …
A robust, simple, and efficient convergence workflow for GW calculations
A robust, simple, and efficient convergence workflow for GW calculations in plane-wave-
based codes is derived from more than 7000 GW calculations on a diverse dataset of 70 …
based codes is derived from more than 7000 GW calculations on a diverse dataset of 70 …
Relativistic +BSE study of the optical properties of Ruddlesden-Popper iridates
We study the optical properties of the Ruddlesden-Popper series of iridates Sr n+ 1 Ir n O 3
n+ 1 (n= 1, 2, and∞) by solving the Bethe-Salpeter equation (BSE), where the quasiparticle …
n+ 1 (n= 1, 2, and∞) by solving the Bethe-Salpeter equation (BSE), where the quasiparticle …
Electron correlations in the cubic paramagnetic perovskite : Results from fully self-consistent self-energy embedding calculations
In this paper, we use the thermodynamically consistent and conserving self-energy
embedding theory (SEET) to study the spectra of the prototypical undistorted cubic …
embedding theory (SEET) to study the spectra of the prototypical undistorted cubic …