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 …

Understanding doping of quantum materials

A Zunger, OI Malyi - Chemical reviews, 2021 - ACS Publications
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 …

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 …

Oxygen defects and surface chemistry of ceria: quantum chemical studies compared to experiment

J Paier, C Penschke, J Sauer - Chemical reviews, 2013 - ACS Publications
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 …

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 …

Oxygen vacancies in transition metal and rare earth oxides: Current state of understanding and remaining challenges

MV Ganduglia-Pirovano, A Hofmann, J Sauer - Surface science reports, 2007 - Elsevier
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 …

Orbital-dependent density functionals: Theory and applications

S Kümmel, L Kronik - Reviews of Modern Physics, 2008 - APS
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 …

CO2 photoreduction with H2O vapor on highly dispersed CeO2/TiO2 catalysts: Surface species and their reactivity

Y Wang, J Zhao, T Wang, Y Li, X Li, J Yin, C Wang - Journal of Catalysis, 2016 - Elsevier
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 …

Electronic structure of rare-earth infinite-layer

P Jiang, L Si, Z Liao, Z Zhong - Physical Review B, 2019 - APS
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 …

First-principles and study of cerium oxides: Dependence on the effective U parameter

C Loschen, J Carrasco, KM Neyman, F Illas - Physical Review B—Condensed …, 2007 - APS
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 …