Boron-doped anatase: electronic band structure, boron atom locations and magnetic state
Аннотация:
The first-principle spin-resolved GGA and GGA+U calculations for the electronic band structure of the boron-doped T iO2 with anatase structure have been performed. The locations of boron atoms in the interstitial and oxygen position have been studied. We have found two interstitial positions: a stable one with three neighboring oxygen atoms, and a metastable one in the center of the flattened tetrahedron of oxygen atoms. The boron location in interstitial position is energetically more favorable than the location inside the oxygen position. In accordance with experiments, the GGA+U approach produces spin-polarized solutions for interstitial boron positions, whereas the GGA approach fails to produce a spin-polarized solution.
Ключевые слова:
Постоянный URL
Статьи в номере
- In Memoriam: Alexander Ivanovskii, innovative researcher and science manager in computational materials science of advanced inorganic materials
- Scientific activities of Professor A.L. Ivanovskii in bibliometric indeces
- Chlorgraphynes: formation path, structure and electronic properties
- Ab-initio study of Re and Ru effect on stability of TCP nanoparticles in Ni-based superalloys
- Electronic structure and stabilization of C60 fullerene encapsulating actinide atom
- Electronic properties of MoS2 monolayer and related structures
- Cubic ordered modification of titanium monoxide with structural vacancies on metal and nonmetal sublattices: electronic structure and stability
- Relations between activation energies for nucleation and of growth of crystals
- Synthesis and photocatalytic activity of quasi-one-dimensional (1-D) solid solutions Ti1-xMxO2-2x/2 (M(III)= Fe(III), Ce(III), Er(III), Tb(III), Eu(III), Nd(III) and Sm(III), 0≤x≤0.1)
- Effect of high pressures and high temperatures on structural and magnetic characteristics of nanostructured solid solutions Zn1-xFexO
- Rhenium carbides prepared by thermobaric treatment of nanosized precursors
- A facile route of coupling of ZnO nanorods by CdS nanoparticles using chemical bath deposition
- Synthesis and study of nanosized biomaterials based on hydroxyapatite
- Adsorption capacity of water-oxidized lanthanum-doped aluminum alloy powder
- Introduction of scandium, zirconium and hafnium into aluminum alloys. Dispersion hardening of intermetallic compounds with nanodimensional particles