Ab initiocharacterization of the electronic and optical properties of a new IR nonlinear optical crystal: K₃V₅O₁₄

Abstract

We present detailed investigations of the electronic and optical properties of K3V5O14, including the band structure, density of states (DOS), population analysis, dielectric function, refractive index and second-order nonlinear susceptibilities. The calculations are performed using the ab initio pseudopotential density functional method combined with an anharmonic oscillator model, in which we employ the Perdew–Burke–Eruzerhof form of the generalized gradient approximation together with plane-wave basis sets for expanding the periodic electron density. From the band calculation, K3V5O14 is predicted to be an indirect band gap semiconductor. From the DOS and population analysis, we find that the bonding between K+ and V5O14 layers is mainly ionic while that between V and O is covalent. It is indicated that the hybridization of V-3d with the O-2p states is very important for the optical properties of K3V5O14. The calculated birefringence is large enough to achieve phase-matchable conditions, and our calculated second-harmonic-generation (SHG) coefficients agree with experimental results.

A3V5O14 (A = K+, Rb+, or Tl+), New Polar Oxides with a Tetragonal Tungsten Bronze Related Structural Topology: Synthesis, Structure, and Functional Properties

“…We performed electronic structure calculations on K 3 V 5 O 14 , Rb 3 V 5 O 14 , and Tl 3 V 5 O 14 using pseudopotential methods. Electronic structure calculations have been reported for K 3 V 5 O 14 . In the published report, the density of states for a wide range of energies, −30 to +5 eV, were examined, whereas we focused on energies above and below the Fermi level, −5 to +5 eV.…”

“…Electronic structure calculations have been reported for K 3 V 5 O 14 . 89 In the published report, the density of states for a wide range of energies, -30 to þ5 eV, were examined, whereas we focused on energies above and below the Fermi level, -5 to þ5 eV. With our calculations, the total and projected density of states, TDOS and PDOS, respectively, are shown in Figure 3.…”

Zn[Htma][ddm]: An Interesting Three-Dimensional Chiral Nonlinear Optical-Active Zinc-Trimesate Framework

“…The calculated average dielectric constants of static case ε(0) are 2.38, and the calculated refractive indices in three polarization directions at the wavelength of 1064 nm are n x = 1.55, n y = 1.56, and n z = 1.60, respectively. The second-order susceptibilities calculation suggest that the title compound has a second harmonic generation (SHG) response approximately 4 times that of KDP.…”

Vanadate Crystals with an Enhanced Birefringence and a Broadened Transparency Spectrum through Controlled [VO3]∞ Chain Arrangements and Alkali Metal Cation Introduction

“…With exhaustive research (Figure ), LNCV has the shortest cutoff edge among vanadates with a large birefringence (>0.1@546 nm). − It is also recognized that the [VO 3 ] ∞ chains in LNCV are the primary origin of the large birefringence based on previous investigations . However, the birefringence of LBV with the [VO 3 ] ∞ chains is only 0.080.…”