Alkali-metal/alkaline-earth-metal fluorine beryllium borate NaSr3Be3B3O9F4 with large nonlinear optical properties in the deep-ultraviolet region

Abstract

Dipole polarizability of alkali-metal (Na, K, Rb)-alkaline-earth-metal (Ca, Sr) polar molecules: Prospects for alignment J.Linear and nonlinear optical susceptibilities and hyperpolarizability of borate LiNaB4O7 single crystals: Theory and experiment J. Appl. Phys. 112, 053526 (2012); 10.1063/1.4749409 Positron and positronium chemistry by quantum Monte Carlo. VI. The ground state of LiPs, NaPs, e + Be , and e + Mg

The influence of oxygen vacancies on the linear and nonlinear optical properties of Pb7O(OH)3(CO3)3(BO3)

“…It also changes the gap from indirect to direct. It has been found that mBJ succeeds in bringing the calculated energy gap of I close to the experimental value (3.65 eV), 7 as is expected from this approach, [17][18][19] see Fig. S2 (ESI †).…”

“…Therefore, the accuracy of the results will be very sensitive to the selection of the exchange-correlation potential (XC), which plays an important role in the determination of the energy gap. Based on our experience in using different XC potentials (LDA, PBE-GGA, EV-GGA, LDA-mBJ and PBE-GGA-mBJ) on several systems whose energy band gaps are known experimentally, [17][18][19] we nd that PBE-GGA-mBJ gives the best agreement with the experimental data. [17][18][19] This motivated us to use PBE-GGA-mBJ to calculate the band structure and hence the rst-order linear optical dielectric functions of I and II.…”

First-Principle and Experimental Study of a Gadolinium-Praseodymium-Cobalt Pseudobinary Intermetallic Compound

“…This saves enormous time and efforts of experimentally assessing properties of multiple changes in composition and structure. The density functional theory has been proved to be one of the accurate methods of calculating the electronic properties of the solid [7][8][9][10][11][12][13][14][15]. The approach consists of physics-based computational simulations using the Cambridge Serial Total Energy Package (CASTEP) [16] to identify candidate materials based on lattice parameters and their electronic configuration as possible high-temperature magnets.…”

Electronic structure of alkali-metal/alkaline-earth-metal fluorine beryllium borate NaSr3Be3B3O9F4 single crystal: DFT approach

“…Due to lack of information on the electronic properties of NaSr 3 Be 3 B 3 O 9 F 4 single crystals, and as natural extension to our previous work on the NLO properties of NaSr 3 Be 3 B 3 O 9 F 4 single crystals [11] therefore, we thought it is worthwhile to perform comprehensive theoretical calculation based on the density fictional theory to investigate the electronic structure and the electron charge density distribution using four exchange correlation potentials in order to ascertain the effect of exchange correlation on the energy band gap and hence to the electronic structure and the related properties. In these calculations we have employed the full potential linear augmented plane wave plus local orbitals (FPLAPW + lo) method.…”