相关论文: First principle calculations with SIC correction o…
The Fe-doped CuO thin films were deposited onto glass substrates by Spray pyrolysis technique. The structural, micro-structural, optical and electrical properties of the synthesized samples were investigated in details. The X-Ray…
We studied the optical conductivity of electron doped Pr{1-x)Ce(x)CuO(4) from the underdoped to the overdoped regime. The observation of low to high frequency spectral weight transfer reveals the presence of a gap, except in the overdoped…
We theoretically study, through combining the density functional theory and an unfolding technique, the electronic band structure and the charge doping effects for the deposition of potassium (K) on multilayer FeSe films grown on SrTiO3…
Spin coating technique was used to synthesize pure ZnO and Cu doped ZnO films on amorphous and conducting glass substrates. The doped amount of Cu in ZnO was varied up to 5% in atomic percentage. Speed of spin coating system, coating time,…
We report density functional calculations of the electronic structure and Fermi surface of the BaFe$_2$As$_2$ and LiFeAs phases including doping via the virtual crystal approximation. The results show that contrary to a rigid band picture,…
Point defects in Ga- and Al-doped ZnO thin films are studied by means of first principles electronic structure calculations. Candidate defects are identified to explain recently observed differences in electrical and spectroscopical…
In this study, we have delineated the preparation and influence of Fe doping on microstructural and optical properties of the pristine and Fe incorporated TiO$_2$ thin film with different Fe concentrations (0, 2, 4, 6, and 8 at.% ). The…
In this work, the electronic and optical properties of a Nitrogen (N) or a Boron (B) doped BeO monolayer are investigated in the framework of density functional theory. It is known that the band gap of a BeO monolayer is large leading to…
The electron-doped Pr(2-x)Ce(x)CuO(4) (PCCO) compound in the pseudogap regime (x~0.15) was investigated using angle-resolved photoemission spectroscopy (ARPES) and the generalized dynamical mean-field theory (DMFT) with the k-dependent…
By means of oxide molecular beam epitaxy with shutter-growth mode, we have fabricated a series of electron-doped (Sr1-xLax)2IrO4(001)(x = 0, 0.05, 0.1 and 0.15) single crystalline thin films and then investigated the doping dependence of…
A recently developed dynamical mean-field theory in the iterated perturbation theory approximation was used as a basis for construction of the "first principles" calculation scheme for investigating electronic structure of strongly…
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…
Iron-based layered systems are of great interest because of their ability to tune effective material parameters such as magnetic anisotropy energy (MAE). The influence of the crystallographic structure of Fe, its thickness, and the presence…
We report the temperature dependence of the infrared-visible conductivity of Pr(2-x)Ce(x)CuO(4) thin films. When varying the doping from a non-superconducting film (x = 0.11) to a superconducting overdoped film (x = 0.17), we observe, up to…
The Co-doped anatase TiO$_{2}$, a recently discovered room-temperature ferromagnetic insulator, has been studied by the first-principles calculations in the pseudo-potential plane-wave formalism within the local-spin-density approximation…
Thin films of Zn2+ doped cupric oxide (CuO) were synthesized using spin coating technique starting from a solution with Cu and Zn. The speed of spin coating and time duration were varied to fabricate a film with required uniform thickness.…
We report the electronic structure of monoclinic CuO as obtained from first principles calculations utilizing density functional theory plus effective Coulomb interaction (DFT + U) method. In contrast to standard DFT calculations taking…
Local density calculations of the electronic structure of FeSi, FeSi_{1-x}Al_x and Fe_{1-x}Ir_xSi systems in the B20 structure are presented. Pure FeSi has a semi-conducting gap of 6 mRy at 0 K. Effects of temperature (T) in terms of…
A new approach is developed to calculate temperature dependent Seebeck coefficient of heavily doped systems by using Boltzmann transport theory and electron density of states (DOS) obtained from density functional calculations. This…
The real part of the optical in-plane conductivity of p-- and n--type cuprates thin films at various doping levels was deduced from highly accurate reflectivity measurements. We present here a comprehensive set of optical spectral weight…