Quantum‐mechanical condensed matter simulations with CRYSTAL
R Dovesi, A Erba, R Orlando… - Wiley …, 2018 - Wiley Online Library
The latest release of the Crystal program for solid‐state quantum‐mechanical ab initio
simulations is presented. The program adopts atom‐centered Gaussian‐type functions as a …
simulations is presented. The program adopts atom‐centered Gaussian‐type functions as a …
Understanding doping of quantum materials
Doping mobile carriers into ordinary semiconductors such as Si, GaAs, and ZnO was the
enabling step in the electronic and optoelectronic revolutions. The recent emergence of a …
enabling step in the electronic and optoelectronic revolutions. The recent emergence of a …
Facile preparation of MgAl2O4/CeO2/Mn3O4 heterojunction photocatalyst and enhanced photocatalytic activity
J Li, S Wang, G Sun, H Gao, X Yu, S Tang… - Materials Today …, 2021 - Elsevier
Novel Mn 3 O 4-promoted double p− n junction MgAl 2 O 4/CeO 2/Mn 3 O 4 heterojunction
photocatalyst was constructed by one-step synthesis method and two-step synthesis …
photocatalyst was constructed by one-step synthesis method and two-step synthesis …
Oxygen defects and surface chemistry of ceria: quantum chemical studies compared to experiment
As one of the most significant rare earth oxides, ceria (CeO 2) has attracted much interest
over the past decades. In catalysis, 1, 2 CeO2 serves as a widely used support material and …
over the past decades. In catalysis, 1, 2 CeO2 serves as a widely used support material and …
Influence of the exchange screening parameter on the performance of screened hybrid functionals
AV Krukau, OA Vydrov, AF Izmaylov… - The Journal of chemical …, 2006 - pubs.aip.org
This work reexamines the effect of the exchange screening parameter ω on the performance
of the Heyd-Scuseria-Ernzerhof (HSE) screened hybrid functional. We show that variation of …
of the Heyd-Scuseria-Ernzerhof (HSE) screened hybrid functional. We show that variation of …
Oxygen vacancies in transition metal and rare earth oxides: Current state of understanding and remaining challenges
Defects at transition metal (TM) and rare earth (RE) oxide surfaces, neutral oxygen
vacancies in particular, play a major role in a variety of technological applications. This is the …
vacancies in particular, play a major role in a variety of technological applications. This is the …
Orbital-dependent density functionals: Theory and applications
This review provides a perspective on the use of orbital-dependent functionals, which is
currently considered one of the most promising avenues in modern density-functional …
currently considered one of the most promising avenues in modern density-functional …
CO2 photoreduction with H2O vapor on highly dispersed CeO2/TiO2 catalysts: Surface species and their reactivity
Weak interaction between TiO 2 and CO 2 molecules is detrimental to CO 2 photoreduction.
To alleviate this drawback, ceria is usually exploited as a basic promoter, but fundamental …
To alleviate this drawback, ceria is usually exploited as a basic promoter, but fundamental …
Electronic structure of rare-earth infinite-layer
The discovery of infinite-layer nickelate superconductor marks the new era in the field of
superconductivity. In the rare-earth (R) nickelates RNi O 2, although the Ni is also of d 9 …
superconductivity. In the rare-earth (R) nickelates RNi O 2, although the Ni is also of d 9 …
First-principles and study of cerium oxides: Dependence on the effective U parameter
The electronic structure and properties of cerium oxides (Ce O 2 and Ce 2 O 3) have been
studied in the framework of the LDA+ U and GGA (PW 91)+ U implementations of density …
studied in the framework of the LDA+ U and GGA (PW 91)+ U implementations of density …