Related papers: Interaction between Mo and intrinsic or extrinsic …

For holographic memory applications, the photorefraction of well-known ferroelectric such as lithium niobate doped with different transition metals is very important. First principles study assumes special significance in this context, as…

Lithium niobate, LiNbO3, is an important technological material with good electro-optic, acousto-optic, elasto-optic, piezoelectric and nonlinear properties. Doping LiNbO3 with hafnium, Hf has been shown to improve the resistance of the…

Using first principles calculations, we study the ground-state structure of bulk proton-exchanged lithium niobate, which is also called hydrogen niobate and is widely used in waveguides. Thermodynamics helps to establish the most favorable…

Photovoltaic response and optical spectra of lithium niobate crystals (LN) grown from K_2O-containing melt and/or doped with Mg and Fe have been studied. It has been found that growing of LN crystals at the presence of K_2O-flux, Mg-doping…

We use a theoretical approach to reveal the electronic and structural properties of molybdenum impurities between MoS$_{2}$ bilayers. We find that interstitial Mo impurities are able to reverse the well-known stability order of the pristine…

Electro-optical modulation is widely employed for optical signal processing and in laser technology. To date, it is efficiently realized in integrated photonic systems as well as in bulk optics devices. Yet, the achievement of modulators…

Nanomaterials are anticipated to be promising storage media, owing to their high surface-to-mass ratio. The high hydrogen capacity achieved by using graphene has reinforced this opinion and motivated investigations of the possibility to use…

Using the hybrid density functional theory and \textit{ab initio} atomistic thermodynamics, we report monodoping of non-metal (N) or metal (Mn) in SrTiO$_3$ can induce visible light absorption, but none of them are suitable to ameliorate…

This study investigates the photocatalytic nitrogen fixation on a cation-doped surface (Bi$_{x}$M$_{y}$)$_2$MoO$_6$ where (M = Fe, La, Yb) in both the orthorhombic and monoclinic configurations using a density functional theory (DFT)…

We have investigated the electronic, vibrational, optical, thermal and piezoelectric properties of LiNbO$_3$, LiTaO$_3$ and Li$_2$NbTaO$_6$ using the first-principles calculation based on the density functional theory. It also shows…

The crystal structure of MoS$_2$ with strong covalent bonds in plane and weak Van der Waals interactions out of plane gives rise to interesting properties for applications such as solid lubrication, optoelectronics, and catalysis, which can…

For its many useful properties, including second and third-order optical nonlinearity as well as electro-optic control, lithium niobate is considered an important potential microcomb material. Here, a soliton microcomb is demonstrated in a…

Integrated lithium niobate (LN) photonics is a promising platform for future chip-scale microwave photonics systems owing to its unique electro-optic properties, low optical loss and excellent scalability. A key enabler for such systems is…

The availability of thin-film lithium niobate on insulator (LNOI) and advances in processing have led to the emergence of fully integrated LiNbO3 electro-optic devices, including low-voltage, high-speed modulators, electro-optic frequency…

Layered LiMnO$_2$ and Li$_2$MnO$_3$ are of great interest for lithium-ion battery cathodes because of their high theoretical capacities. The practical application of these materials is, however, limited due to poor electrochemical…

We report a comprehensive first-principles study of the thermodynamics and transport of intrinsic point defects in layered oxide cathode materials LiMO$_2$ (M=Co, Ni), using density-functional theory and the Heyd-Scuseria-Ernzerhof screened…

Defect energy formation, lattice distortions and electronic structure of cubic In2O3 with Sn, Ga and O impurities were theoretically investigated using density functional theory. Different types of point defects, consisting of 1 to 4 atoms…

First principles calculations through density functional theory (DFT)+$U$ method were performed to assess the effect of Li interstitial doping on the optoelectronic properties of NiO and of cubic, hexagonal, and monoclinic WO$_3$. The…

LiNbO3 films doped with vanadium (V) were deposited using RF magnetron sputtering technique. To realize doping with a wider range of V concentration, a 30 mm V metal inlaid target asymmetrically embedded in the 150 mm lithium niobate target…

First-principles band structure investigations of the electronic, optical and magnetic properties of Mo-doped In$_2$O$_3$ reveal the vital role of magnetic interactions in determining both the electrical conductivity and the Burstein-Moss…