Ab initio LSDA+U Study of Optical Properties of RVO4 (R = Eu, Ho, Lu) Compounds

Merabet, Boualem; Alamri, Hatem; Zaoui, Ali; Kacimi, S.; Bejar, Moez; Dhahri, Essebsi

doi:10.1590/1980-5373-MR-2016-0568

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Articles • Mat. Res. 21 (2) • 2018 • https://doi.org/10.1590/1980-5373-MR-2016-0568 copy

Ab initio LSDA+U Study of Optical Properties of RVO₄ (R = Eu, Ho, Lu) Compounds

Authorship SCIMAGO INSTITUTIONS RANKINGS

A first principles investigation at the pressure 7 GPa of the optical properties of RVO₄ (R= Eu, Ho, Lu) orthovanadates in the framework of the density functional theory (DFT) using the linearized-augmented plane-wave method is reported in order to predict new optical materials for continuous-wave lasers. The electronic structure of all orthovanadates is studied in zircon-type structure. DFT+U (Hubbard parameter found to be 8eV) calculations predict an antiferromagnetic and nonmagnetic insulating ground states -at ambient conditions- for (EuVO₄, HoVO₄) and LuVO₄, respectively. The results show that these vanadates can be good candidates for laser-host materials, and indicate the possibility of material design to optimize the laser-host materials. The rare-earth ion-doped crystals could enhance the laser performances and improve the isolation characteristic of the optical isolators.

Keywords:
LSDA+U; L/APW + lo; RVO₄ orthovanadates; Zircon; Optical properties

Compound	E₀^xx (eV) E₀^zz	E₁^xx (eV) E₁^zz	E₂^xx (eV) E₂^zz	ε₁^xx (0)ε₁^zz (0)	n
EuVO₄	2.871^a a This work, n is given at 5.67 eV according to zz; 2.898^a a This work, n is given at 5.67 eV according to zz;	3.898^a a This work, n is given at 5.67 eV according to zz; 3.933^a a This work, n is given at 5.67 eV according to zz;	– –	12.13^a a This work, n is given at 5.67 eV according to zz; 17.63^a a This work, n is given at 5.67 eV according to zz;	2.18^a a This work, n is given at 5.67 eV according to zz;
Exp/th.works	– –	– –	– –	– –	~2–2.3^b b The large n that exhibit RVO4 from Ref. [52].
HoVO₄	2.816^a a This work, n is given at 5.67 eV according to zz; 3.062^a a This work, n is given at 5.67 eV according to zz;	4.071^a a This work, n is given at 5.67 eV according to zz; 4.091^a a This work, n is given at 5.67 eV according to zz;	– –	9.71^a a This work, n is given at 5.67 eV according to zz; 7.72^a a This work, n is given at 5.67 eV according to zz;	2.15^a a This work, n is given at 5.67 eV according to zz;
Exp/th.works	– –	– –	– –	– –	~2–2.3^b b The large n that exhibit RVO4 from Ref. [52].
LuVO₄	2.653^a a This work, n is given at 5.67 eV according to zz; 2.955^a a This work, n is given at 5.67 eV according to zz;	4.001^a a This work, n is given at 5.67 eV according to zz; 3.977^a a This work, n is given at 5.67 eV according to zz;	– 4.909^a a This work, n is given at 5.67 eV according to zz;	10.01^a a This work, n is given at 5.67 eV according to zz; 10.19^a a This work, n is given at 5.67 eV according to zz;	1.96^a a This work, n is given at 5.67 eV according to zz;
Exp/th.works	– –	– –	– –	– –	~2–2.3^b b The large n that exhibit RVO4 from Ref. [52].

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