Tendencies in ABO3 Perovskite and SrF2, BaF2 and CaF2 Bulk and Surface F-Center Ab Initio Computations at High Symmetry Cubic Structure

Mobility of F Centers in Alkali Halides

(2021) Michael Häfner et al.   Journal of Physical Chemistry C

Ground state properties of fluorine from DFT-hybrid functional

(2021) M. Laanaiya et al.   VACUUM

Real-Time Identification of Oxygen Vacancy Centers in LiNbO3 and SrTiO3 during Irradiation with High Energy Particles

(2021) Miguel L. Crespillo et al.   Crystals

Calcium fluoride as high-k dielectric for 2D electronics

(2021) Chao Wen et al.   Applied Physics Reviews

Unraveling the relationship between bulk structure and exposed surfaces and its effect on the electronic structure and photoluminescent properties of Ba0.5Sr0.5TiO3: A joint experimental and theoretical approach

(2021) Weber Duarte Mesquita et al.   MATERIALS RESEARCH BULLETIN

Rate-Determining Steps of Oxygen Surface Exchange Kinetics on Sr2Fe1.5Mo0.5O6−δ

(2020) Denis A. Osinkin et al.   Energies

Optical Properties of the Oxygen Vacancy in KNbO3 Crystal

(2020) Xuping Jiao et al.   JOURNAL OF ELECTRONIC MATERIALS

Adsorption of Water Molecule on Calcium Fluoride and Magnesium Fluoride Surfaces: A Combined Theoretical and Experimental Study

(2020) Jie Cen et al.   Journal of Physical Chemistry C

Electronic and Optical Properties of Small Metal Fluoride Clusters

(2020) Giancarlo Cappellini et al.   ACS Omega

Effect of Ca colloids on in-situ ionoluminescence of CaF2 single crystals

(2020) Abeeha Batool et al.   NUCLEAR INSTRUMENTS & METHODS IN PHYSICS RESEARCH SECTION B-BEAM INTERACTIONS WITH MATERIALS AND ATOMS

Quantifying the evolution of atomic interaction of a complex surface with a functionalized atomic force microscopy tip

(2020) Alexander Liebig et al.   Scientific Reports

Comparative Ab Initio Calculations of ReO3, SrZrO3, BaZrO3, PbZrO3 and CaZrO3 (001) Surfaces

(2020) Roberts I. Eglitis et al.   Crystals

Layer-dependent band gaps and dielectric constants of ultrathin fluorite crystals

(2020) Junhui Weng et al.   JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS

First principles hybrid Hartree-Fock-DFT calculations of bulk and (001) surface F centers in oxide perovskites and alkaline-earth fluorides

(2020) R. Eglitis et al.   LOW TEMPERATURE PHYSICS

Defect formation in AlN after irradiation with He2+ ions

(2019) M. Zdorovets et al.   CERAMICS INTERNATIONAL

Study of the effect of irradiation with Fe7+ ions on the structural properties of thin TiO2 foils

(2019) Kanat Dukenbayev et al.   Materials Research Express

ESR and luminescent properties of anion-deficient α-Al2O3 single crystals after high-dose irradiation by a pulsed electron beam

(2019) D.V. Ananchenko et al.   OPTICAL MATERIALS

Ab initio calculations of CaZrO3 (011) surfaces: systematic trends in polar (011) surface calculations of ABO3 perovskites

(2019) Roberts I. Eglitis et al.   JOURNAL OF MATERIALS SCIENCE

On Generalized Distance Gaussian Estrada Index of Graphs

(2019) Abdollah Alhevaz et al.   Symmetry-Basel

Luminescence of self-trapped excitons in alkali halide crystals at low temperature uniaxial deformation

(2019) L. Myasnikova et al.   NUCLEAR INSTRUMENTS & METHODS IN PHYSICS RESEARCH SECTION B-BEAM INTERACTIONS WITH MATERIALS AND ATOMS

Spectroscopic Properties of Eu 3+ Ions in Sol–Gel Materials Containing Calcium Fluoride Nanocrystals

(2019) Natalia Pawlik et al.   PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS

The displacement effect of a fluorine atom in CaF2 on the band structure

(2018) A. Mir et al.   APPLIED SURFACE SCIENCE

Oxygen Sponges for Electrocatalysis: Oxygen Reduction/Evolution on Nonstoichiometric, Mixed Metal Oxides

(2018) Xiang-Kui Gu et al.   CHEMISTRY OF MATERIALS

Structural defects caused by swift ions in fluorite single crystals

(2018) Ruslan Assylbayev et al.   OPTICAL MATERIALS

Electronic properties of fluorides by efficient approximated quasiparticle DFT-1/2 and PSIC methods: BaF2, CaF2 and CdF2 as test cases

(2018) Filipe Matusalem et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Evolution of Anion and Cation Excitons in Alkali Halide Crystals

(2018) Ch. Lushchik et al.   PHYSICS OF THE SOLID STATE

Lower Bounds for Gaussian Estrada Index of Graphs

(2018) Yilun Shang   Symmetry-Basel

The influence of stopping power and temperature on latent track formation in YAP and YAG

(2018) A. Janse van Vuuren et al.   NUCLEAR INSTRUMENTS & METHODS IN PHYSICS RESEARCH SECTION B-BEAM INTERACTIONS WITH MATERIALS AND ATOMS

First-principles calculations and Bader analysis of oxygen-deficient induced magnetism in cubic BaTiO3−x and SrTiO3−x

(2018) D. A. Carballo-Córdova et al.   PHILOSOPHICAL MAGAZINE

First principle calculation of accurate native defect levels in CaF2

(2017) Abdelaziz M. Ibraheem et al.   EUROPEAN PHYSICAL JOURNAL B

Ab initio hybrid DFT calculations of BaTiO3 bulk and BaO-terminated (001) surface F-centers

(2017) M. Sokolov et al.   INTERNATIONAL JOURNAL OF MODERN PHYSICS B

Spectrally resolved thermally stimulated luminescence of irradiated anion-defective alumina single crystals

(2017) V. Kortov et al.   JOURNAL OF LUMINESCENCE

Quantifying the delocalization of surface and bulk F -centers

(2017) Benjamin G. Janesko et al.   SURFACE SCIENCE

Particle size effects on structural and optical properties of BaF2 nanoparticles

(2017) Adriano B. Andrade et al.   RSC Advances

Radiation resistance diagnostics of wide-gap optical materials

(2016) Eduard Feldbach et al.   OPTICAL MATERIALS

Oxygen isotope exchange in doped calcium and barium zirconates

(2016) A.S. Farlenkov et al.   SOLID STATE IONICS

Redox activity of surface oxygen anions in oxygen-deficient perovskite oxides during electrochemical reactions

(2015) David N. Mueller et al.   Nature Communications

Ab initio calculations of SrTiO3, BaTiO3, PbTiO3, CaTiO3, SrZrO3, PbZrO3 and BaZrO3 (001), (011) and (111) surfaces as well as F centers, polarons, KTN solid solutions and Nb impurities therein

(2014) R. I. Eglitis   INTERNATIONAL JOURNAL OF MODERN PHYSICS B

DFT study of the stability of oxygen vacancy in cubic ABO3 perovskites

(2014) Hai-Yan Su et al.   JOURNAL OF MATERIALS SCIENCE

On the threshold of damage formation in aluminum oxide via electronic excitations

(2014) V.A. Skuratov et al.   NUCLEAR INSTRUMENTS & METHODS IN PHYSICS RESEARCH SECTION B-BEAM INTERACTIONS WITH MATERIALS AND ATOMS

Calculation of damage function of Al2O3 in irradiation facilities for fusion reactor applications

(2012) F. Mota et al.   JOURNAL OF NUCLEAR MATERIALS

Ab Initio Calculations of the Transfer and Aggregation of F Centers in CaF2

(2012) H. Shi et al.   Journal of Physical Chemistry C

Ab Initio Calculations of Hydroxyl Impurities in CaF2

(2012) H. Shi et al.   Journal of Physical Chemistry C

Photostimulated detection of defect formation in BaF2under irradiation of synchrotron radiation

(2012) Masayuki Watanabe et al.   PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS

Ab initio calculations of the atomic and electronic structure of BaZrO3 (111) surfaces

(2012) R.I. Eglitis   SOLID STATE IONICS

Dynamics of nuclear wave packets at theFcenter in alkali halides

(2011) Takeshi Koyama et al.   REPORTS ON PROGRESS IN PHYSICS

First-principles simulations on the aggregation of F centers in BaF2: R centers

(2011) H. Shi et al.   SOLID STATE IONICS

Basic properties of the F-type centers in halides, oxides and perovskites

(2010) A.I. Popov et al.   NUCLEAR INSTRUMENTS & METHODS IN PHYSICS RESEARCH SECTION B-BEAM INTERACTIONS WITH MATERIALS AND ATOMS

Ab initio calculations of MgF2 (001) and (011) surface structure

(2010) A.F. Vassilyeva et al.   PHYSICA B-CONDENSED MATTER

First-principles calculations of surfaceHcenters inBaF2

(2010) H. Shi et al.   PHYSICAL REVIEW B

A comparative ab initio study of bulk and surface oxygen vacancies in PbTiO3, PbZrO3 and SrTiO3 perovskites

(2009) Yu.F. Zhukovskii et al.   SOLID STATE COMMUNICATIONS

Ab initio calculations for SrF2 with F- and M-centers

(2008) R. Jia et al.   COMPUTATIONAL MATERIALS SCIENCE