Ab Initio Computations of O and AO as well as ReO2, WO2 and BO2-Terminated ReO3, WO3, BaTiO3, SrTiO3 and BaZrO3 (001) Surfaces

Comparative Hybrid Hartree-Fock-DFT Calculations of WO2-Terminated Cubic WO3 as Well as SrTiO3, BaTiO3, PbTiO3 and CaTiO3 (001) Surfaces

(2021) R. I. Eglitis et al.   Crystals

Comparative Hybrid Hartree-Fock-DFT Calculations of ReO3, SrTiO3, BaTiO3, PbTiO3 and CaTiO3 (001) Surfaces

(2021) Roberts Eglitis et al.   INTEGRATED FERROELECTRICS

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

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

(2021) Roberts I. Eglitis et al.   Symmetry-Basel

Time-Dependent Density Functional Theory Calculations of N- and S-Doped TiO2 Nanotube for Water-Splitting Applications

(2021) Yin-Pai Lin et al.   Nanomaterials

Underlying mechanism of surface (001) cubic ATiO3 (A = Pb, Sn) in enhancing thermoelectric performance of thin-film application using density functional theory

(2021) N.N. Alam et al.   Surfaces and Interfaces

Surface Termination of BaTiO3(1 1 1) Single Crystal: A Combined DFT and XPS Study

(2021) Hee-Joon Chun et al.   APPLIED SURFACE SCIENCE

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

(2020) Roberts I. Eglitis et al.   Crystals

First-Principles Mechanistic Study of the Initial Growth of SrO by Atomic Layer Deposition on TiO2-Terminated SrTiO3 (001)

(2020) Renqin Zhang et al.   Journal of Physical Chemistry C

Structure and stability of NaTaO3(001) and KTaO3(001) surfaces

(2019) Xunhua Zhao et al.   PHYSICAL REVIEW MATERIALS

Highly efficient reversible protonic ceramic electrochemical cells for power generation and fuel production

(2019) Chuancheng Duan et al.   Nature Energy

Robust Antibacterial Activity of Tungsten Oxide (WO3-x) Nanodots

(2019) Guangxin Duan et al.   CHEMICAL RESEARCH IN TOXICOLOGY

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

Temperature dependence on phase evolution in the BaTiO 3 polytypes studied using ab initio calculations

(2019) Marisa C. Oliveira et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Tungsten oxide-graphene oxide (WO 3 -GO) nanocomposite as an efficient photocatalyst, antibacterial and anticancer agent

(2018) G. Jeevitha et al.   JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS

Highly durable, coking and sulfur tolerant, fuel-flexible protonic ceramic fuel cells

(2018) Chuancheng Duan et al.   NATURE

Guideline to atomically flat TiO 2 -terminated SrTiO 3 (001) surfaces

(2018) Florian Gellé et al.   SURFACE SCIENCE

Systematic trends in (0 0 1) surface ab initio calculations of ABO 3 perovskites

(2018) R.I. Eglitis et al.   Journal of Saudi Chemical Society

Exceptional power density and stability at intermediate temperatures in protonic ceramic fuel cells

(2018) Sihyuk Choi et al.   Nature Energy

Rumpling and Enhanced Covalency at the SrTiO3(001) Surface

(2018) M. Saghayezhian et al.   Journal of Physical Chemistry C

Ab initio calculations for the polar (0 0 1) surfaces of YAlO3

(2018) Roberts I. Eglitis et al.   NUCLEAR INSTRUMENTS & METHODS IN PHYSICS RESEARCH SECTION B-BEAM INTERACTIONS WITH MATERIALS AND ATOMS

Cubic-like BaZrO3 nanocrystals with exposed {001}/{011} facets and tuned electronic band structure for enhanced photocatalytic hydrogen production

(2018) Jie Meng et al.   JOURNAL OF MATERIALS SCIENCE

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

Demonstrating the potential of yttrium-doped barium zirconate electrolyte for high-performance fuel cells

(2017) Kiho Bae et al.   Nature Communications

Thermo-electrochemical production of compressed hydrogen from methane with near-zero energy loss

(2017) Harald Malerød-Fjeld et al.   Nature Energy

Comparative ab initio calculations of SrTiO 3 /BaTiO 3 and SrZrO 3 /PbZrO 3 (0 0 1) heterostructures

(2016) Sergei Piskunov et al.   NUCLEAR INSTRUMENTS & METHODS IN PHYSICS RESEARCH SECTION B-BEAM INTERACTIONS WITH MATERIALS AND ATOMS

Stabilization of primary mobile radiation defects in MgF 2 crystals

(2016) V.M. Lisitsyn et al.   NUCLEAR INSTRUMENTS & METHODS IN PHYSICS RESEARCH SECTION B-BEAM INTERACTIONS WITH MATERIALS AND ATOMS

Direct conversion of methane to aromatics in a catalytic co-ionic membrane reactor

(2016) S. H. Morejudo et al.   SCIENCE

Ab initio hybrid DFT calculations of BaTiO3, PbTiO3, SrZrO3 and PbZrO3 (111) surfaces

(2015) Roberts I. Eglitis   APPLIED SURFACE SCIENCE

Comparative First-Principles Calculations of SrTiO3, BaTiO3, PbTiO3and CaTiO3(001), (011) and (111) Surfaces

(2015) Roberts I. Eglitis   FERROELECTRICS

Readily processed protonic ceramic fuel cells with high performance at low temperatures

(2015) C. Duan et al.   SCIENCE

First principles hybrid DFT calculations of BaTiO3/SrTiO3(001) interface

(2015) Sergei Piskunov et al.   SOLID STATE IONICS

Proton conduction at BaO-terminated (001) BaZrO3 surface using density functional theory

(2015) Ji-Su Kim et al.   SOLID STATE IONICS

Adsorption of small molecules at the cobalt-doped SrTiO 3 (001) surface: A first-principles investigation

(2015) Silvia Carlotto et al.   SURFACE SCIENCE

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 the Transfer and Aggregation of F Centers in CaF2

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

First-principles calculations of the structural and electronic properties of the cubic CaZrO3 (001) surfaces

(2012) M.G. Brik et al.   SURFACE SCIENCE

Synthesis, Characterization, Fluorescence and Antibacterial Activity of the Re(VII) Complex [ReO3(phen)(H2PO4)]・H2O

(2012) Ahlem Maalaoui et al.   ZEITSCHRIFT FUR NATURFORSCHUNG SECTION B-A JOURNAL OF CHEMICAL SCIENCES

A homologous series of structures on the surface of SrTiO3(110)

(2010) James A. Enterkin et al.   NATURE MATERIALS

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

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

First-principles study of the (110) polar surface of cubic PbTiO3

(2008) Jian-Min Zhang et al.   COMPUTATIONAL MATERIALS SCIENCE

The electronic properties of an oxygen vacancy at ZrO2-terminated (001) surfaces of a cubic PbZrO3: computer simulations from the first principles

(2008) E. A. Kotomin et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Ab initiocalculations of the atomic and electronic structure ofCaTiO3(001) and (011) surfaces

(2008) R. I. Eglitis et al.   PHYSICAL REVIEW B

First-principles calculations of atomic and electronic structure ofSrTiO3(001) and (011) surfaces

(2008) R. I. Eglitis et al.   PHYSICAL REVIEW B