J. Purāns
YOU?
Author Swipe
View article: Novel Terpineol-Based Silver Nanoparticle Ink with High Stability for Inkjet Printing
Novel Terpineol-Based Silver Nanoparticle Ink with High Stability for Inkjet Printing Open
This study presents a novel silver nanoparticle ink formulation designed for inkjet printing applications using terpineol as an eco-friendly solvent and butylamine as a stabilizer to ensure stability, high conductivity, and compatibility w…
View article: Comparative B3PW and B3LYP Calculations of ABO3 (A = Ba, Sr, Pb, Ca; B = Sn, Ti, Zr) Neutral (001) and Polar (111) Surfaces
Comparative B3PW and B3LYP Calculations of ABO3 (A = Ba, Sr, Pb, Ca; B = Sn, Ti, Zr) Neutral (001) and Polar (111) Surfaces Open
We completed B3LYP and B3PW computations for AO- and BO2-terminated (001) as well as AO3- and B-terminated (111) surfaces of BSO, BTO, STO, PTO, CTO, BZO, SZO, and CZO perovskites. In particular, we performed the first B3LYP computations f…
View article: Chemical state and atomic structure in stoichiovariants photochromic oxidized yttrium hydride thin films
Chemical state and atomic structure in stoichiovariants photochromic oxidized yttrium hydride thin films Open
We investigate the effective oxidation state and local environment of yttrium in photochromic YHO thin film structures produced by e-beam evaporation, along with their chemical structure and optical properties. Transmission electron micros…
View article: Analysis of Antibacterial and Antiviral Properties of ZnO and Cu Coatings Deposited by Magnetron Sputtering: Evaluation of Cell Viability and ROS Production
Analysis of Antibacterial and Antiviral Properties of ZnO and Cu Coatings Deposited by Magnetron Sputtering: Evaluation of Cell Viability and ROS Production Open
The development and testing of antimicrobial coatings continues to be a crucial approach, considering the ongoing emergence of antibiotic-resistant bacteria and the rapid transmission of highly pathogenic viruses. In this study, three type…
View article: Study of β-Ga2O3 Ceramics Synthesized under Powerful Electron Beam
Study of β-Ga2O3 Ceramics Synthesized under Powerful Electron Beam Open
The synthesis of β-Ga2O3 ceramic was achieved using high-energy electron beams for the first time. The irradiation of gallium oxide powder in a copper crucible using a 1.4 MeV electron beam resulted in a monolithic ceramic structure, elimi…
View article: Systematic Trends in Hybrid-DFT Computations of BaTiO3/SrTiO3, PbTiO3/SrTiO3 and PbZrO3/SrZrO3 (001) Hetero Structures
Systematic Trends in Hybrid-DFT Computations of BaTiO3/SrTiO3, PbTiO3/SrTiO3 and PbZrO3/SrZrO3 (001) Hetero Structures Open
We performed predictive hybrid-DFT computations for PbTiO3, BaTiO3, SrTiO3, PbZrO3 and SrZrO3 (001) surfaces, as well as their BaTiO3/SrTiO3, PbTiO3/SrTiO3 and PbZrO3/SrZrO3 (001) heterostructures. According to our hybrid-DFT computations …
View article: Ab Initio Computations of O and AO as well as ReO2, WO2 and BO2-Terminated ReO3, WO3, BaTiO3, SrTiO3 and BaZrO3 (001) Surfaces
Ab Initio Computations of O and AO as well as ReO2, WO2 and BO2-Terminated ReO3, WO3, BaTiO3, SrTiO3 and BaZrO3 (001) Surfaces Open
We present and discuss the results of surface relaxation and rumpling computations for ReO3, WO3, SrTiO3, BaTiO3 and BaZrO3 (001) surfaces employing a hybrid B3LYP or B3PW description of exchange and correlation. In particular, we perform …
View article: Unraveling the Structure and Properties of Layered and Mixed ReO<sub>3</sub>–WO<sub>3</sub> Thin Films Deposited by Reactive DC Magnetron Sputtering
Unraveling the Structure and Properties of Layered and Mixed ReO<sub>3</sub>–WO<sub>3</sub> Thin Films Deposited by Reactive DC Magnetron Sputtering Open
Tungsten trioxide (WO3) is a well-known electrochromic material with a wide band gap, while rhenium trioxide (ReO3) is a "covalent metal" with an electrical conductivity comparable to that of pure metals. Since both WO3 and ReO3 oxides hav…
View article: Vacancy Defects in Ga2O3: First-Principles Calculations of Electronic Structure
Vacancy Defects in Ga2O3: First-Principles Calculations of Electronic Structure Open
First-principles density functional theory (DFT) is employed to study the electronic structure of oxygen and gallium vacancies in monoclinic bulk β-Ga2O3 crystals. Hybrid exchange–correlation functional B3LYP within the density functional …
View article: Reverse‐Bias Electroluminescence in Er‐Doped β‐Ga<sub>2</sub>O<sub>3</sub> Schottky Barrier Diodes Manufactured by Pulsed Laser Deposition
Reverse‐Bias Electroluminescence in Er‐Doped β‐Ga<sub>2</sub>O<sub>3</sub> Schottky Barrier Diodes Manufactured by Pulsed Laser Deposition Open
Strong electroluminescence (EL) of reverse‐biased Er‐doped β‐Ga 2 O 3 Schottky barrier diodes is demonstrated. The devices are prepared by pulsed laser deposition featuring co‐doping of n‐type dopant Si and isovalent Er, while Schottky con…
View article: Amorphous p‐Type Conducting Zn–<i>x</i>Ir Oxide (<i>x</i> > 0.13) Thin Films Deposited by Reactive Magnetron Cosputtering
Amorphous p‐Type Conducting Zn–<i>x</i>Ir Oxide (<i>x</i> > 0.13) Thin Films Deposited by Reactive Magnetron Cosputtering Open
Zinc–iridium oxide (Zn–Ir–O) thin films have been demonstrated as a p‐type conducting material. However, the stability of p‐type conductivity with respect to chemical composition or temperature is still unclear. In this study we discuss th…
View article: Tendencies in ABO3 Perovskite and SrF2, BaF2 and CaF2 Bulk and Surface F-Center Ab Initio Computations at High Symmetry Cubic Structure
Tendencies in ABO3 Perovskite and SrF2, BaF2 and CaF2 Bulk and Surface F-Center Ab Initio Computations at High Symmetry Cubic Structure Open
We computed the atomic shift sizes of the closest adjacent atoms adjoining the (001) surface F-center at ABO3 perovskites. They are significantly larger than the atomic shift sizes of the closest adjacent atoms adjoining the bulk F-center.…
View article: Enhanced Reflectivity Change and Phase Shift of Polarized Light: Double Parameter Multilayer Sensor
Enhanced Reflectivity Change and Phase Shift of Polarized Light: Double Parameter Multilayer Sensor Open
Herein, the concept of point of darkness based on polarized light phase difference and absorption of light is demonstrated by simulations using low refractive index and extinction coefficient semiconductor and dielectric, and high refracti…
View article: Comparative Hybrid Hartree-Fock-DFT Calculations of WO2-Terminated Cubic WO3 as Well as SrTiO3, BaTiO3, PbTiO3 and CaTiO3 (001) Surfaces
Comparative Hybrid Hartree-Fock-DFT Calculations of WO2-Terminated Cubic WO3 as Well as SrTiO3, BaTiO3, PbTiO3 and CaTiO3 (001) Surfaces Open
We performed, to the best of our knowledge, the world’s first first-principles calculations for the WO2-terminated cubic WO3 (001) surface and analyzed the systematic trends in the WO3, SrTiO3, BaTiO3, PbTiO3 and CaTiO3 (001) surface ab in…
View article: <i>Ab-Initio</i> Calculations of Oxygen Vacancy in Ga<sub>2</sub>O<sub>3</sub> Crystals
<i>Ab-Initio</i> Calculations of Oxygen Vacancy in Ga<sub>2</sub>O<sub>3</sub> Crystals Open
Gallium oxide β-Ga 2 O 3 is an important wide-band gap semiconductor. In this study, we have calculated the formation energy and transition levels of oxygen vacancies in β-Ga 2 O 3 crystal using the B3LYP hybrid exchange-correlation functi…
View article: Local electronic structure rearrangements and strong anharmonicity in YH3 under pressures up to 180 GPa
Local electronic structure rearrangements and strong anharmonicity in YH3 under pressures up to 180 GPa Open
The discovery of superconductivity above 250 K at high pressure in LaH 10 and the prediction of overcoming the room temperature threshold for superconductivity in YH 10 urge for a better understanding of hydrogen interaction mechanisms wit…