First principles calculations of rare earth diffusivities

first principles calculations of rare earth diffusivities First-principles calculations of structural, magnetic electronic and optical properties of rare-earth  the earth and chalcogens atoms such as sulfide-s, aelenide-se, tellure-te and including o-monoxide, these binaries belong to the family of rare earth monochalcogenides [3.

First-principles calculations of rare earth (y, la and ce) diffusivities in bcc fe xueyun gao a,b,, huiping ren a, chunlong li a,c, haiyan wang a, yunping ji a, huijie tan a abstract: the impurity diffusivities of rare earth elements, y, la and ce, in bcc fe have been investigated by the first-principles calculations within nine-frequency model the microscopic parameters in the pre-factor and activation energies have been calculated.

first principles calculations of rare earth diffusivities First-principles calculations of structural, magnetic electronic and optical properties of rare-earth  the earth and chalcogens atoms such as sulfide-s, aelenide-se, tellure-te and including o-monoxide, these binaries belong to the family of rare earth monochalcogenides [3.

J supercond nov magn (2017) 30:3471–3479 doi 101007/s10948-017-4130-5 original paper first-principles calculations of structural, magnetic electronic and optical properties of rare-earth. The electronic structure and magnetic coupling properties of rare-earth metals (gd, nd) doped zno have been investigated using first-principles methods we show that the magnetic coupling between gd or nd ions in the nearest neighbor sites is ferromagnetic the stability of the ferromagnetic coupling between gd ions can be enhanced by appropriate electron doping into zno:gd system and the room. Magnetic coupling properties of rare-earth metals „gd, nd doped zno: first-principles calculations hongliang shi,1,a ping zhang,2 shu-shen li,1 and jian-bai xia1 1state key laboratory for superlattices and microstructures, institute of semiconductors, chinese academy of sciences, beijing 100083, people’s republic of china.

Late-transition-metal oxides and rare-earth metal compounds where d (f) electrons are well localized and there is a sizable energy separation between occupied and unoccupied subbands (the lower hubbard band and upper hubbard band in a model hamiltonian approach. First-principles calculations of rare earth (y, la and ce) diffusivities in bcc fe abstract: the impurity diffusivities of rare earth elements, y, la and ce, in bcc fe have been investigated by the first-principles calculations within nine-frequency model and semi-empirical corrections for magnetization.

The quasi-harmonic approximation combined with first-principles calculations are employed to study the thermal conductivities of rare earth zirconate. The microscopic parameters in the pre-factor and activation energies have been calculated for the three elements, the first nearest-neighbor solute-vacancy interactions are all attractive, in which y and la solute atoms more favorably bond to the vacancy. The impurity diffusivities of rare earth elements, y, la and ce, in bcc fe have been investigated by the first-principles calculations within nine-frequency model the microscopic parameters in the pre-factor and activation energies have been calculated.

First-principles calculations of the electronic structure and spectra of strongly correlated systems: the lda cu method vladimir i anisimovy, f aryasetiawanz and a i lichtensteinx metal and rare-earth metal compounds, the ldacu method gives a qualitative improvement. Calculation of impurity diffusivities in α-fe using first-principles methods first-principles calculations of rare earth (y, la and ce) diffusivities in bcc fe article. In an effort to develop re-free magnetic materials with high m, k, and tc, we have calculated the electronic structures of re-free magnetic materials using first-principles calculations based on the density functional theory.

First principles calculations of rare earth diffusivities

first principles calculations of rare earth diffusivities First-principles calculations of structural, magnetic electronic and optical properties of rare-earth  the earth and chalcogens atoms such as sulfide-s, aelenide-se, tellure-te and including o-monoxide, these binaries belong to the family of rare earth monochalcogenides [3.

  • The purpose of this work is to investigate the impurity diffu- sivities of rare earth elements, y, la and ce, in bcc fe by the first- principles calculations within nine-frequency model and the.
  • Section 31 deals with the calculation of input data for the kmc calculations, namely the binding energies and migration barriers the results of the kmc calculations are presented in section 32 and discussed in section 4.

The electronic structure and magnetic coupling properties of rare-earth metals (gd, nd) doped zno have been investigated using first-principles methods we show that the magnetic coupling between gd or nd ions in the nearest neighbor sites is ferromagnetic.

first principles calculations of rare earth diffusivities First-principles calculations of structural, magnetic electronic and optical properties of rare-earth  the earth and chalcogens atoms such as sulfide-s, aelenide-se, tellure-te and including o-monoxide, these binaries belong to the family of rare earth monochalcogenides [3.
First principles calculations of rare earth diffusivities
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