Related papers: Structural and Electronic Properties of Ta2O5 with…
Atomic models of quasi-one-dimensional 1D vanadium oxide nanostructures - nanotubes of various morphology (cylinder or scroll-like) formed by rolling (010) single layers of V2O5 are constructed and their electronic properties are studied…
The polycrystalline Sm2MgMnO6 (SMMO) was synthesized at 1173K by means of sol-gel technique. Rietveld refine-ment of X-ray diffraction (XRD) pattern confirmed the formation of a single phase monoclinic structure with space group P21/n. The…
We present a first-principles study based on density functional theory (DFT) on the electronic and structural properties of Ta2NiSe5, a layered transition metal chalcogenide that has been considered as a possible candidate for an excitonic…
The crystal structure, stability, electronic and optical properties of the Ta$_2$NiSe$_5$ monolayer have been investigated using first-principles calculations in combination with the Bethe-Salpeter equation. The results show that it is…
The electronic structures and topological properties of the orthorhombic and monoclinic phases of the quasi-one-dimensional excitonic insulator Ta2NiSe5 are investigated based on density functional theory. In contrast to a single parity or…
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…
First principle calculations were performed to study the ground state electronic properties of Barium titanate within the density functional theory (DFT). In our DFT computations, we used Vosko-Wilk-Nusair correlation energy functional and…
By systematic theoretical calculations, we have revealed an excitonic insulator (EI) in the Ta2Pd3Te5 monolayer. The bulk Ta2Pd3Te5 is a van der Waals (vdW) layered compound, whereas the vdW layer can be obtained through exfoliation or…
We have performed ab-initio calculations using plane-wave ultraviolet pseudopotential technique based on the density-functional theory (DFT) to study the structural, mechanical, electronic, optical and thermodynamic properties of…
We report on the low-energy electronic structure of Tantalum ditelluride (1$T'$-TaTe$_2$), one of the charge density wave (CDW) materials from the group V transition metal dichalcogenides using angle-resolved photoemission spectroscopy…
Quasi-particle self-consistent $GW$ calculations are presented for the band structures of LiGaO2 and NaGaO2 in the orthorhombic $Pna2_1$ tetrahedrally coordinated crystal structures. Symmetry labeling of the bands near the gap is carried…
We report on the demonstration and investigation of Ta2O5 as high-\k{appa} dielectric for InAlN/GaN-MOS HEMT-on-Si. Ta2O5 of thickness 24 nm and dielectric constant ~ 30 was sputter deposited on InAlN/GaN HEMT and was investigated for…
This study investigates the novelty of the crystalline and electronic structure of (Mg,Ti)-doped ZnO and the co-doped Zn1-x-yMgxTiyO structures using Gaussian and plane-wave basis sets, as implemented in the CP2K code. The goal of…
Electronic phases that lie outside the equilibrium ground state offer a route to explore competing configurations in correlated materials. In 1T-TaS2, ultrafast excitation accesses a metallic hidden phase that is distinct from the…
The high pressure structural properties of bismuth oxide Bi2SiO5 have been investigated up to 28 GPa using in situ powder synchrotron X-ray diffraction and up to 50 GPa with DFT calculations. The monoclinic structure is found to persist up…
Recently, a new carbon 3D carbon allotrope named pentadiamond was proposed. Pentadiamond is composed of carbon atoms in mixed sp$^2$ and sp$^3$-like hybridization. In this work, we have carried out a detailed investigation of the electronic…
The atomic structure of the recently discovered antiferromagnetic Ga50Pd35.5Tb14.5 2/1 approximant to quasicrystal with the space group of Pa-3(No. 205), a = 23.1449(0) angstrom was determined by means of a single crystal X-ray diffraction.…
DFT and AIMD are used to investigate the structural, stability, electronic, thermal, and optical properties of the quasi-2D C2N2O structure. The structure exhibits thermal and energy stability, signifying robustness under ambient…
The structural properties of the $Zn_xMg_{1-xS_ySe_{1-y}}$ solid solutions are determined by a combination of the computational alchemy and the cluster expansion methods with Monte Carlo simulations. We determine the phase diagram of the…
We present the orbital resolved electronic properties of structurally distorted 1T-TaS2 monolayers. After optimizing the crystal structures, we obtain the lattice parameters and atomic positions in the star-of-David structure, and show the…