Related papers: Computer modelling of hafnium doping in lithium ni…
Polar metals are rare because free carriers in metals screen electrostatic potential and eliminate internal dipoles. Degenerate doped ferroelectrics may create an approximate polar metallic phase. We use first-principles calculations to…
Modulating electronic structure of monolayer transition metal dichalcogenides (TMDCs) is important for many applications and doping is an effective way towards this goal, yet is challenging to control. Here we report the in-situ…
Despite significant potential as energy storage materials for electric vehicles due to their combination of high energy density per unit cost and reduced environmental and ethical concerns, Co-free lithium ion batteries based off layered Mn…
The technological settings of a modified sol-gel method for preparation of highly fine homogeneous powder Ca2CuO3 doped with uranium 238 (x=0-0.05) is presented. The analysis of structure, purity of phases and the justification for the role…
Hexagonal boron nitride (hBN) has emerged as a promising material platform for nanophotonics and quantum sensing, hosting optically-active defects with exceptional properties such as high brightness and large spectral tuning. However,…
Understanding the physics of structurally and chemically complex transition-metal oxide and polyanionic materials such as those used for battery electrodes is challenging, even at the level of pristine compounds. Yet these materials are…
Bismuth based ternary oxide photocatalysts are of considerable interest in photoelectrochemical water splitting. Yet these oxides are highly stable in different environment, their relative inertness limits the available synthesis routes to…
We perform first-principles calculations to investigate the structural and electronic properties of metal-doped (10, 0) carbon nanotubes (CNTs) on a single hexagonal boron nitride (hBN) sheet in the presence of an external electric field.…
Due to their characteristic geometry, TiO$_2$ nanotubes (TNTs), suitably doped by metal-substitution to enhance their photocatalytic properties, have a high potential for applications such as clean fuel production. In this context, we…
We show that the HF acid etch commonly used to prepare SrTiO3(001) for heteroepitaxial growth of complex oxides results in a non-negligible level of F doping within the terminal surface layer of TiO2. Using a combination of x-ray…
Vanadium sesquioxide V2O3 is considered a textbook example of Mott-Hubbard physics. In this paper we present an extended optical study of its whole temperature/doping phase diagram as obtained by doping the pure material with M=Cr or Ti…
Nb3O2(OH) has emerged as a highly attractive photocatalyst based on its chemical stability, energetic band positions, and large active lattice sites. Compared to other various photocatalytic semiconductors, it can be synthesized easily.…
Ab-initio spin-polarized Density Functional Theory plus U is used to study the electronic and magnetic properties of tetragonal doped barium titanate (Ba$_{1-x}$Eu$_x$O$_3$) system for different europium (Eu$^{3+}$) concentrations. For this…
The optical and electronic properties of crystalline Li2TeO3, which is a tellurite glass, is studied in the framework of density functional theory (DFT) implemented software SIESTA. The material has monoclinic symmetrized structure and the…
Resistive random access memories are promising for non-volatile memory and brain-inspired computing applications. High variability and low yield of these devices are key drawbacks hindering reliable training of physical neural networks. In…
Lithium doped sodium niobate is an ecofriendly piezoelectric material that exhibits a variety of structural phase transitions with composition and temperature. We have investigated the phase stabilities of an important composition…
The evolution of the electronic structures of strongly correlated insulators with doping has long been a central fundamental question in condensed matter physics; it is also of great practical relevance for applications. We have studied the…
Mid-infrared (mid-IR) photo-detection has been recently growing in importance because of its multiple applications, including vibrational spectroscopy and thermal imaging. We propose and demonstrate a novel pyro-resistive photo-detection…
By means of first principles schemes based on magnetically constrained density functional theory and on the band unfolding technique we study the effect of doping on the conducting behaviour of the Lifshitz magnetic insulator NaOsO3.…
SnS2 stands out as a highly promising two-dimensional material with significant potential for applications in the field of electronics. Numerous attempts have been undertaken to modulate the physical properties of SnS2 by doping with…