Computational thermodynamics and its applications

ZK Liu - Acta Materialia, 2020 - Elsevier
Thermodynamics is a science concerning the state of a system, whether it is stable,
metastable or unstable, when interacting with the surroundings. In this overview …

An efficient MSM UV photodetector with an ultra-low dark current enhanced by a back to back TiO2/PbTiO3 PN heterojunction

Y Zhang, R Zhou, S Ruan, Y Ma, C Liu, Y Chen… - Applied Physics …, 2023 - pubs.aip.org
A TiO 2 MSM UV photodetector has been extensively researched and exhibits many good
properties such as stability and a large ratio of light to dark current. However, it suffers from a …

Investigation of material properties of halide mixed lead-free double perovskite for optoelectronic applications using first-principles study

T Atsue, IB Ogunniranye, OE Oyewande - Materials Science in …, 2021 - Elsevier
All-inorganic halide double perovskite has recently emerged as a potential substitute for
lead halide perovskite capable of solving the problem of toxicity associated with lead content …

Multiscale entropy and its implications to critical phenomena, emergent behaviors, and information

ZK Liu, B Li, H Lin - Journal of Phase Equilibria and Diffusion, 2019 - Springer
Thermodynamics of critical phenomena in a system is well understood in terms of the
divergence of molar quantities with respect to potentials. However, the prediction and the …

Electronic and electrocatalytic properties of PbTiO 3: unveiling the effect of strain and oxygen vacancy

L Bendaoudi, T Ouahrani, A Daouli, B Rerbal… - Dalton …, 2023 - pubs.rsc.org
First-principles calculations based on density-functional theory have been used to
investigate the effect of biaxial strain and oxygen vacancy on the electronic, photocatalytic …

Structural-Stability Study of Antiperovskite for -Rich Solid Electrolyte

TL Pham, WI Choi, A Shafique, HJ Kim, M Shim… - Physical Review …, 2023 - APS
The structural phase transition of the high-symmetry cubic phase of antiperovskite Na 3 O Cl
is investigated by computing the phonon band structures of 14 different polymorphs with …

Nanopore-induced dielectric and piezoelectric enhancement in PbTiO3 nanowires

MJ Zhou, T Yang, JJ Wang, Z Ren, LQ Chen, CW Nan - Acta Materialia, 2020 - Elsevier
Porous tetragonal PbTiO 3 nanowires, synthesized through an intermediate pre-perovskite
structure, exhibit distinct behaviors from those of the corresponding bulk PbTiO 3. Here we …

Investigating the CsAuX3 [X= Cl, Br, I] perovskite materials properties responsible for photovoltaic applications: A first-principles study

T Atsue, OE Oyewande - Computational Materials Science, 2024 - Elsevier
Perovskite materials have generated research attention in recent times owing to their
potential to be deployed as photovoltaic materials. In this study, an examination of the …

Finite-temperature properties of PbTiO3 by molecular dynamics simulations

JT Wang, K Bu, F Hu, J Wang, C Chen - Journal of Applied Physics, 2023 - pubs.aip.org
PbTiO 3 is a prototypical ferroelectric perovskite that is known to undergo a temperature
driven ferroelectric tetragonal to paraelectric cubic phase transition, but the understanding of …

Temperature dependence of phase stabilities of hexagonal hemicarbides from first principles

C Deng, L Zhong, X Wang, Y Yu… - Materials Research …, 2024 - iopscience.iop.org
Transition metal hemicarbides, specifically M 2 C (where M= V, Nb, Ta, Mo and W), have
received considerable attention in the fields of catalysis and metallurgy. However, the …