相关论文: Theoretical study on copper's energetics and magne…
We have investigated the role of transition metal impurities and oxygen vacancies in the formation of ferromagnetism in Co-doped TiO2 using LSDA+U approach which takes into account strong on-cite Coulomb correlations for electronic…
Using first principles calculations, we analyze structural and magnetic trends as a function of charge doping and pressure in BaFe$_2$As$_2$, and compare to experimentally established facts. We find that density functional theory, while…
The electronic properties of quasi-one-dimensional anatase TiO2 nanostructures, in the form of thin nanowires having (101) and (001) facets, have been systematically investigated using the standard, hybrid density functional and…
Defect engineering can improve the linked charge, spin, and lattice behavior of thermoelectric topological insulators. Using density functional theory with spin orbit coupling, we study structural, electronic, optical, thermoelectric,…
Pulsed laser deposited films of Co doped anatase TiO2 are examined for Co substitutionality, ferromagnetism, transport, magnetotransport and optical properties. Our results show limited solubility (up to ~ 2 %) of Co in the as-grown films…
Here we present a study of magnetism in \CTO\ anatase films grown by pulsed laser deposition under a variety of oxygen partial pressures and deposition rates. Energy-dispersive spectrometry and transition electron microscopy analyses…
Engineered $Na_{0.75}CoO_2$ is considered a prime candidate to achieve high-efficiency thermoelectric systems to regenerate electricity from waste heat. In this work, three elements with outmost electronic configurations, (1) an open d…
Cobalt ferrite (CoFe$_2$O$_4$) is a prototypical ferrimagnetic spinel oxide whose exceptional magnetic anisotropy, magnetoelastic coupling, and thermal stability underpin applications in spintronics, magnetic hyperthermia, energy…
The electronic structure of perovskite manganese oxides is investigated in terms of a Kondo lattice model with ferromagnetic Hund coupling and antiferromagnetic exchange between $t_{2g}$-spins using a finite temperature diagonalization…
We have stabilized the {\alpha}-Fe1.6Ga0.4O3 (Ga doped {\alpha}-Fe2O3) system in rhombohedral structure. The system has shown magnetically canted ferromagnetic state and ferroelectric properties at room temperature. In first time, we…
We study the electronic structure and magnetism of 25% Mn substituted cubic Zirconia (ZrO2) with several homogeneous and heterogeneous doping profiles using density-functional theory calculations. We find that all doping profiles show…
The bulk samples of CuO and Fe-doped CuO were synthesized by ceramics methods. Structural and compositional analyses were performed by using X-ray diffraction, SEM, and EDAX. Through this manuscript, we are going to report the effect of…
The electronic and magnetic structure, including the Heisenberg model exchange interaction parameters, was explored for the recently proposed novel cuprate Cu$_2$F$_5$. Using the DFT+U calculation, it is shown that the compound is formed by…
FeNbTe$_{2}$, long known as a van der Waals metallic system, has recently been resynthesized and shown to exhibit ferromagnetic order. In this study, using first-principles density functional theory (DFT), we aim to provide a deeper insight…
In the search for improved permanent magnets, fueled by the geostrategic and environmental issues associated with rare-earth-based magnets, magnetically hard (high anisotropy)-soft (high magnetization) composite magnets hold promise as…
This paper reviews and summarizes the recent first-principles theoretical studies of the structural stability, electronic structure, optical and magnetic properties of nonmetal-doped TiO$_2$. The first section presents a comparison study of…
Both theoretical and experimental results for the dynamics of photoexcited electrons at surfaces of Cu and the ferromagnetic transition metals Fe, Co, and Ni are presented. A model for the dynamics of excited electrons is developed, which…
The doping of charge carriers into the CuO2 planes of copper oxide Mott insulators causes a gradual destruction of antiferromagnetism and the emergence of high-temperature superconductivity. Optimal superconductivity is achieved at a doping…
We present a first--principles density functional theory (DFT) study of transition metal (TM = Ti, Cr, Mn, Fe, Co, Ni) functionalized two--dimensional polyaramid (2DPA) to explore their structural, electronic, and magnetic properties.…
We have analyzed the magnetic interactions of a five orbital model for iron superconductors treated both within Hartree-Fock and Heisenberg approximations. We have found that the exchange constants depend non-trivially on the Fe-As-Fe angle…