Related papers: A first principles study of wurtzite-structure MnO
The origin of room temperature (RT) ferromagnetism (FM) in Ni doped ZnO samples are systematically investigated through physical, optical, and magnetic properties of nanostructure, prepared by simple low-temperature wet chemical method.…
Using density functional theory (DFT) based electronic structure calculations, the effects of morphology of semiconducting nano structures on the magnetic interaction between two magnetic dopant atoms as well as a possibility of tuning band…
We use resonant and non-resonant X-ray diffraction measurements in combination with first-principles electronic structure calculations and Monte Carlo simulations to study the relationship between crystal structure and multiferroic orders…
Zn doped Mn ferrites nanoparticles were fabricated by using Co-precipitation. Variation in structure, magnetic and optical properties of MnZn ferrites has been discussed. First of all, samples were synthesized, annealed at different…
We report a phenomenological magneto-structural model based on competing free-energy terms that couple either polar or chiral distortions in cubic quadruple perovskites, depending on the global direction of magnetic moments. The model…
Effects of spin-orbit coupling and s-d exchange interaction are probed by magnetoresistance measurements carried out down to 50 mK on ZnO and Zn_{1-x}Mn_{x}O with x = 3 and 7%. The films were obtained by laser ablation and doped with Al to…
A detailed analysis of the magnetic properties of a vanthoffite type mineral Na6Mn(SO4)4 basedon dc magnetization, low temperature neutron powder diffraction and theoretical calculations is reported. The mineral crystallizes in a monoclinic…
Ni incorporation has been studied in a comprehensive range of Zn/Co-based magnetic oxides to elucidate it valence state and lattice incorporation. The resulting structural and magnetic properties are studied in detail. To the one end Ni in…
In this study, we report the enhancement in field emission (FE) properties of ZnO nanostructure by Ni doping at the base pressure of ~1 x 10-8 mbar, which were grown by the simple wet chemical process. ZnO nanostructure shows single…
Inorganic nitrides with wurtzite crystal structures are well-known semiconductors used in optoelectronic devices. In contrast, rocksalt-based nitrides are known for their metallic and refractory properties. Breaking this dichotomy, here we…
Despite decades of efforts, achieving $p$-type conductivity in the wide band gap ZnO in its ground-state wurtzite structure continues to be a challenge. Here we detail how $p$-type ZnO can be realized in the metastable, high-pressure…
The molybdate oxides SrMoO$_3$, PbMoO$_3$, and LaMoO$_3$ are a class of metallic perovskites that exhibit interesting properties including high mobility, and unusual resistivity behavior. We use first-principles methods based on density…
We have prepared crystallographically ordered and disorder specimens of the double perovskite, Sr$_2$FeMoO$_6$ and investigated their magnetoresistance behaviour. The extent of ordering between the Fe and Mo sites in the two samples is…
We propose and investigate the properties of a digital ferromagnetic heterostructure (DFH) consisting of a $\delta$-doped layer of Mn in Si, using \textit{ab initio} electronic-structure methods. We find that (i) ferromagnetic order of the…
The rise of high-entropy oxides as a major functional materials design principle in recent years has prompted us to investigate how compositional disorder affects long-range magnetic ordering in double perovskite oxides. Since ferromagnetic…
The transition from the 1/3 magnetization plateau towards the saturation magnetization in azurite has been studied by low-temperature, high-magnetic-field, high-frequency proton nuclear magnetic resonance (NMR). The observed symmetrical…
Effects of alloying on the electronic and magnetic properties of Mn$_{x}$Co$_{y}$ ($x+y$=$n$=2-5; $x$=0-$n$) and Mn$_2$Co$_{11}$ nanoalloy clusters are investigated using the density functional theory (DFT). Unlike the bulk alloy, the…
We have applied the many-body ab-initio diffusion quantum Monte Carlo (DMC) method to study Zn and ZnO crystals under pressure, and the energetics of the oxygen vacancy, zinc interstitial and hydrogen impurities in ZnO. We show that DMC is…
Hexagonal [0001] nonpassivated ZnO nanowires are studied with density functional calculations. The band gap and Young's modulus in nanowires which are larger than those in bulk ZnO increase along with the decrease of the radius of…
In this work, we have performed a comprehensive study of dielectric materials NbOX2 (X=Cl, Br, and I) within the framework of density functional theory, incorporating both conventional and hybrid functionals.Our studies focus on the…