Imperfections are not 0 K: free energy of point defects in crystals
Defects determine many important properties and applications of materials, ranging from
doping in semiconductors, to conductivity in mixed ionic–electronic conductors used in …
doping in semiconductors, to conductivity in mixed ionic–electronic conductors used in …
Defects and aliovalent doping engineering in electroceramics
Y Feng, J Wu, Q Chi, W Li, Y Yu, W Fei - Chemical reviews, 2020 - ACS Publications
Since the positive influences of defects on the performance of electroceramics were
discovered, investigations concerning on defects and aliovalent doping routes have grown …
discovered, investigations concerning on defects and aliovalent doping routes have grown …
Physics of SrTiO3-based heterostructures and nanostructures: a review
YY Pai, A Tylan-Tyler, P Irvin… - Reports on Progress in …, 2018 - iopscience.iop.org
This review provides a summary of the rich physics expressed within SrTiO 3-based
heterostructures and nanostructures. The intended audience is researchers who are …
heterostructures and nanostructures. The intended audience is researchers who are …
Electrostatics-based finite-size corrections for first-principles point defect calculations
Finite-size corrections for charged defect supercell calculations typically consist of image-
charge and potential alignment corrections. Regarding the image-charge correction …
charge and potential alignment corrections. Regarding the image-charge correction …
Band alignment of semiconductors from density-functional theory and many-body perturbation theory
The band lineup, or alignment, of semiconductors is investigated via first-principles
calculations based on density functional theory (DFT) and many-body perturbation theory …
calculations based on density functional theory (DFT) and many-body perturbation theory …
Vacancies and small polarons in
Using first-principles calculations we investigate the impact of intrinsic defects and small
polarons on the electrical and optical properties of SrTiO 3. We pay special attention to the …
polarons on the electrical and optical properties of SrTiO 3. We pay special attention to the …
Design and exploration of semiconductors from first principles: A review of recent advances
Recent first-principles approaches to semiconductors are reviewed, with an emphasis on
theoretical insight into emerging materials and in silico exploration of as-yet-unreported …
theoretical insight into emerging materials and in silico exploration of as-yet-unreported …
Understanding and controlling the work function of perovskite oxides using density functional theory
Perovskite oxides containing transition metals are promising materials in a wide range of
electronic and electrochemical applications. However, neither their work function values nor …
electronic and electrochemical applications. However, neither their work function values nor …
Self-consistent study of oxygen vacancies in
Contradictory theoretical results for oxygen vacancies in SrTiO 3 (STO) were often related to
the peculiar properties of STO, which is ad 0 transition metal oxide with mixed ionic-covalent …
the peculiar properties of STO, which is ad 0 transition metal oxide with mixed ionic-covalent …
Insights into oxygen vacancies from high-throughput first-principles calculations
Oxygen vacancies play significant roles in various properties of oxide materials. Therefore,
insights into the oxygen vacancies can facilitate the discovery of better oxide materials. To …
insights into the oxygen vacancies can facilitate the discovery of better oxide materials. To …