First-principles calculations of the ferroelastic transition between rutile-type and -type at high pressures
The tetragonal to orthorhombic ferroelastic phase transition between rutile-and CaCl 2-type
SiO 2 at high pressures is studied using first-principles calculations and the Landau free …
SiO 2 at high pressures is studied using first-principles calculations and the Landau free …
Linear optical properties in the projector-augmented wave methodology
In this work we derive closed expressions for the head of the frequency-dependent
microscopic polarizability matrix in the projector-augmented wave (PAW) methodology …
microscopic polarizability matrix in the projector-augmented wave (PAW) methodology …
Oxidation energies of transition metal oxides within the framework
The energy of a large number of oxidation reactions of 3 d transition metal oxides is
computed using the generalized gradient approach (GGA) and GGA+ U methods. Two …
computed using the generalized gradient approach (GGA) and GGA+ U methods. Two …
Native point defects in ZnO
We have performed a comprehensive first-principles investigation of native point defects in
ZnO based on density functional theory within the local density approximation (LDA) as well …
ZnO based on density functional theory within the local density approximation (LDA) as well …
Real-space grid implementation of the projector augmented wave method
JJ Mortensen, LB Hansen, KW Jacobsen - Physical Review B—Condensed …, 2005 - APS
A grid-based real-space implementation of the projector augmented wave (PAW) method of
Blöchl [Phys. Rev. B 50, 17953 (1994)] for density functional theory (DFT) calculations is …
Blöchl [Phys. Rev. B 50, 17953 (1994)] for density functional theory (DFT) calculations is …
Optimization methods for finding minimum energy paths
A comparison of chain-of-states based methods for finding minimum energy pathways
(MEPs) is presented. In each method, a set of images along an initial pathway between two …
(MEPs) is presented. In each method, a set of images along an initial pathway between two …
All-electron magnetic response with pseudopotentials: NMR chemical shifts
A theory for the ab initio calculation of all-electron NMR chemical shifts in insulators using
pseudopotentials is presented. It is formulated for both finite and infinitely periodic systems …
pseudopotentials is presented. It is formulated for both finite and infinitely periodic systems …
Electron‐phonon coupling suppression by enhanced lattice rigidity in 2D perovskite single crystals for high‐performance X‐Ray detection
B Zhang, T Zheng, J You, C Ma, Y Liu… - Advanced …, 2023 - Wiley Online Library
Abstract 2D Dion− Jacobson (DJ) perovskite single crystals (PSCs) usually demonstrate
better X‐ray detection performance than Ruddlesden‐Popper (RP) PSCs. However, the …
better X‐ray detection performance than Ruddlesden‐Popper (RP) PSCs. However, the …
Electron-phonon coupling and electron heat capacity of metals under conditions of strong electron-phonon nonequilibrium
The dependence of the strength of the electron-phonon coupling and the electron heat
capacity on the electron temperature is investigated for eight representative metals, Al, Cu …
capacity on the electron temperature is investigated for eight representative metals, Al, Cu …
Weak ferromagnetism and magnetoelectric coupling in bismuth ferrite
We analyze the coupling between the ferroelectric and magnetic order parameters in the
magnetoelectric multiferroic Bi Fe O 3 using density functional theory within the local spin …
magnetoelectric multiferroic Bi Fe O 3 using density functional theory within the local spin …