Related papers: Oxygen vacancies in vanadium dioxide: A DFT$+V$ st…
In this work, we experimentally and theoretically explore voltage controlled oscillations occurring in micro-beams of vanadium dioxide. These oscillations are a result of the reversible insulator to metal phase transition in vanadium…
We provide a systematic study on the electronic structure of a series of Ta$_2$O$_5$ polymorphs using standard density functional theory (DFT) calculations as well as the more accurate many-body perturbation theory within the GW…
Improved toughness is a central goal in the development of wear-resistant refractory ceramic coatings. Extensive theoretical and experimental research has revealed that NaCl structure VMoN alloys exhibit surprisingly high ductility combined…
The complex interplay between several active degrees of freedom (charge, lattice, orbtial and spin order) is thought to determine the electronic properties of many oxides, but the respective role of the various contributions is often…
Vanadium oxide (VOx) is a material of significant interest due to its metal-insulator transition (MIT) properties as well as its diverse stable antiferromagnetism depending on the valence states of V and O with distinct MIT transitions and…
We perform first-principles calculations of the quasiparticle defect states, charge transition levels, and formation energies of oxygen vacancies in rutile titanium dioxide. The calculations are done within the recently developed combined…
We investigate the electronic and structural changes at the nanoscale in vanadium dioxide (VO2) in the vicinity of its thermally driven phase transition. Both electronic and structural changes exhibit phase coexistence leading to…
Impedance spectroscopy measurements were performed in high quality Vanadium dioxide (VO2) thin films. This technique allows us investigate the resistive and capacitive contribution to the dielectric response near the metal-insulator…
The influence of Coulomb correlation on magnetic and spectral properties in metallic rutile phase of vanadium dioxide is studied by state of the art LDA+DMFT method. Calculation results in strongly correlated metallic state with an…
The monoclinic (m-LBO) and tetragonal (t-LBO) polymorphs of LiBO2 have significant potential for applications such as solid electrolytes and electrode coatings of lithium-ion batteries. While comparative experimental studies of electron and…
We investigate the vibrational properties of VO2, particularly the low temperature M1 phase by first-principles calculations using the density functional theory as well as Raman spectroscopy. We perform the structural optimization using…
In the field of 2D materials, transition metal dichalcogenides (TMDs) are gaining attention for electronic applications. Our study delves into the H-phase monolayer VS$_2$ of the TMD family, analyzing its electronic structure and how strain…
Defects can strongly influence the electronic, optical and mechanical properties of 2D materials, making defect stability under different thermodynamic conditions crucial for material-property engineering. In this paper, we present an…
Room-temperature ferromagnetism (RTFM) exhibited by nanostructured two-dimensional semiconductors for spintronics applications is a fascinating area of research. The present work reports on the correlation between the electronic structure…
Vanadium dioxide (VO$_2$) is a strongly-correlated material that exhibits insulator-to-metal transition (IMT) near room temperature, which makes it a promising candidate for applications in nanophotonics or optoelectronics. However,…
The roles of oxygen vacancies on the electronic and magnetic properties of Ni doped In$_2$O$_3$ have been studied by first-principles calculations based on hybrid functional theory. Our results predict that the Ni-doped In$_2$O$_3$ system…
Sodium cobaltate with high Na content is a promising thermoelectric material. It has recently been reported that oxygen vacancies can alter the material properties, reducing its figure of merit. However, experimental data concerning the…
In the present study, we demonstrate a vacuum thermal switch based on near-field thermal radiation between phase transition materials, i.e., vanadium dioxide (VO2), whose phase changes from insulator to metal at 341 K. Similar modulation…
Energy band structures of metal-deficient hexagonal diborides M$_{0.75}$B$_2$ (M = Nb, Zr and Y) were calculated using the full-potential LMTO method. The metal vacancies change the density of states near the Fermi level and this effect is…
Here, we report orbital-free density-functional theory (OF DFT) molecular dynamics simulations of the displacement cascade in aluminum. The electronic effect is our main concern. The displacement threshold energies are calculated using OF…