相关论文: First-principles investigation of boron defects in…

A serious concern in the safety and economy of a pressurized water nuclear reactor is related to the accumulation of boron inside the metal oxide (mostly NiFe${}_{2}$O${}_{4}$ spinel) deposits on the upper regions of the fuel rods. Boron,…

We used a thermodynamics-informed first principles scheme, to calculate the temperature-dependent surface energies of nickel oxide (NiO) and nickel ferrite (NiFe2O4), two compounds that are known to deposit on the fuel rods in nuclear…

In this paper we show that spinel ferrite nanocrystals (NiFe2O4, and CoFe2O4) can be texturally embedded inside a ZnO matrix by ion implantation and post-annealing. The two kinds of ferrites show different magnetic properties, e.g.…

Spinel ferrites in general show a rich interplay of structural, electronic, and magnetic properties. Here, we particularly focus on zinc ferrite (ZFO), which has been observed experimentally to crystallise in the cubic $normal$ spinel…

Here, the first-principles predictions on the structural stability, magnetic behavior and electronic structure of B-site ordered double perovskite Nd$_{2}$FeCrO$_{6}$ have been reported. Initially, the ground state of the parent single…

The magnetic, dielectric and structural properties of type-I multiferroic KNiPO$_4$ have been investigated by neutron powder diffraction, magnetization, dielectric and high temperature synchrotron-XRD measurements. Below the N\'{e}el…

We apply the self-interaction corrected local spin density %(SIC-LSD) approximation to study the electronic structure and magnetic properties of the spinel ferrites MnFe$_{2}$O$_{4}$, Fe$_{3}$O$_{4}$, CoFe$_{2}$O$_{4}$, and…

We have investigated the Vanadium- (V) substituted Ni-Zn-Co ferrites where the samples were prepared using solid-state reaction technique. The impact of V5+ substitution on the structural, magnetic, dielectric and electrical properties of…

Sodium niobate (NaNbO$_{3}$) is a perovskite oxide and a key component of emerging lead-free antiferroelectric capacitors for high-energy-density applications. However, its performance can be hindered by irreversible phase transitions and…

We study the interplay of structural and polar distortions in hexagonal YMnO3 and short-period PbTiO3/SrTiO3 superlattices by means of first-principles calculations at constrained electric displacement field D. We find that in YMnO3 the…

The ferroelectric trends of rutile (TiO$_2$) in bulk and at the (110) surface are investigated by means of ab initio density functional theory. We discuss the underlying mechanism of the incipient ferroelectric behavior of rutile in terms…

The Raman spectra of single crystals of NiFe2O4 were studied in various scattering configurations in close comparison with the corresponding spectra of Ni0.7Zn0.3Fe2O4 and Fe3O4. The number of experimentally observed Raman modes exceeds…

Density functional calculations are used to study magnetic and electronic properties of the spinel ferrites, ZnFe$_2$O$_4$ and MnFe$_2$O$_4$. Correct magnetic orderings are obtained. ZnFe$_2$O$_4$ is predicted to be a small gap insulator in…

A series of Ni0.6-x/2Zn0.4-x/2SnxFe2O4 (x = 0.0, 0.05, 0.1, 0.15, 0.2 and 0.3) (NZSFO) ferrite composites have been synthesized from nano powders using standard solid state reaction technique. The spinel cubic structure of the investigated…

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…

Recent experiments on Mn doped multiferroic $CoCr_{2}O_{4}$ indicate that a possible distribution of Mn atoms among tetrahedrally and octahedrally coordinated sites in the spinel lattice give rise to different variations in the structural…

Results of our shell-model calculations concerning the determination of empirical parameters of inter-ionic potentials and the formation energies of point defects in LiNbO3 are presented. We employed the relaxed fitting method which is…

Niobium provides the basis for all superconducting radio frequency (SRF) cavities in use, however, hydrogen is readily absorbed by niobium during cavity fabrication and subsequent niobium hydride precipitation when cooled to cryogenic…

In this study, a series of nanocrystalline ferrites of Ni0.7Cu0.30AlxFe2-xO4 (x=0.00 to 0.10 with a step of 0.02) has been synthesized through the sol-gel auto combustion technique. The structural, morphological, dielectric, and electrical…

Two-dimensional boron (borophene) is featured by its structural polymorphs and distinct in-plane anisotropy, opening opportunities to achieve tailored electronic properties by intermixing different phases. Here, using scanning tunneling…