Transport properties of g-BC₃and t-BC₃phases

Abstract

The calculated electronic band structure show that thephase is a narrow band gap semiconductor constructed from ,...., ABAB stacking sequence. Whereas 3 BC t − phase.

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.…”

Specific features of the electronic structure and optical properties of skutterudites LaFe4X12 (X = P, As and Sb)

“…Therefore, we can compare our calculated electronic band structure with previous calculations using different methods and different exchange-correlation potentials [20][21][22][23], in general reasonable agreement was found in the matter of bands dispersion. Based on our previous experiences with mBJ on similar systems [40,41] therefore, using mBJ to calculate the electronic band structure of LaFe 4 X 12 (X = P, As and Sb) compounds should show better band splitting than that obtained from LDA and GGA and hence more accurate optical properties due to better optical transitions between the bands. Future experimental work will testify our calculated results.…”

Effect of X on the transport properties of skutterudites LaFe4X12 (X = P, As and Sb) compounds

“…It is a local approximation to an atomic "exact-exchange" potential and a screening term. In the recent years due to the improvement of the computational technologies, it has been proven that the first-principles calculation is a strong and useful tool to predict the crystal structure and its properties related to the electron configuration of a material before its synthesis [30][31][32][33][34].…”