THE INFLUENCE OF PRESSURE ON THE LATTICE CONSTANT IN THE BINARY COMPOUND VTE IN THE ZENC BLEND CASE
Keywords:
VTe, pressure, bulk propertiesAbstract
The structural, electronic, and optical characteristics of the (ZB) VTe bulk are investigated using first-principles simulations based on density functional theory (DFT). The magnitude of the lattice constant when the pressure was zero was 8.54 Å and the amount of the energy gap was 1.19 eV, but after applying a pressure of 15 kPa, the lattice constant will decrease to 7.2 Å While the energy gap increases to 1.5 eV. In general, pressure decreases the lattice constant in solids. This is because pressure pushes the atoms closer together, reducing the amount of space between them. The lattice constant is the distance between adjacent atoms in a crystal, so a decrease in the lattice constant means that the crystal is being compressed. The effect of pressure on the lattice constant is not uniform for all solids. Some solids are more compressible than others, meaning that they will decrease in volume more significantly under pressure. The compressibility of a solid depends on a number of factors, including the type of bonds between them
References
Liu, L. G., Bassett, W. A., & Takahashi, T. (1974). Effect of pressure on the lattice parameters of
stishovite. Journal of Geophysical Research, 79(8), 1160-1164.
Clendenen, R. L., & Drickamer, H. G. (1964). The effect of pressure on the volume and lattice parameters of
ruthenium and iron. Journal of Physics and Chemistry of Solids, 25(8), 865-868.
Ovsyannikov, S. V., & Shchennikov, V. V. (2010). High-pressure routes in the thermoelectricity or how one can
improve a performance of thermoelectrics. Chemistry of materials, 22(3), 635-647. [4] Corma, A. (1997). From
microporous to mesoporous molecular sieve materials and their use in catalysis. Chemical reviews, 97(6), 2373-
Chen, P. Y., Zhang, L., Zhu, S. G., & Cheng, G. B. (2015). Theoretical study of BTF/TNA cocrystal: Effects of
hydrostatic pressure and temperature. Defence Technology, 11(2), 132-139.
Zhou, Y., Dong, Z. Y., Hsieh, W. P., Goncharov, A. F., & Chen, X. J. (2022). Thermal conductivity of materials
under pressure. Nature Reviews Physics, 4(5), 319-335.
Jaafar, M. M., & Al-zyadi, J. M. K. (2023). Characteristics of bulk and monolayer VTe, including magnetic, phonon,
and optical as affected by an electric field and biaxial strain.
Wu, Z., & Cohen, R. E. (2006). More accurate generalized gradient approximation for solids. Physical Review
B, 73(23), 235116.
Srivastava, G. P. (2022). The physics of phonons. CRC press.
Gajdoš, M., Hummer, K., Kresse, G., Furthmüller, J., & Bechstedt, F. J. P. R. B. (2006). Linear optical properties
in the projector-augmented wave methodology. Physical Review B, 73(4), 045112.
Guo, G. Y., Chu, K. C., Wang, D. S., & Duan, C. G. (2004). Linear and nonlinear optical properties of carbon
nanotubes from first-principles calculations. Physical Review B, 69(20), 205416.
Sang, D. K., Wen, B., Gao, S., Zeng, Y., Meng, F., Guo, Z., & Zhang, H. (2019). Electronic and optical properties
of two-dimensional tellurene: from first-principles calculations. Nanomaterials, 9(8), 1075
Downloads
Published
How to Cite
Issue
Section
License
This work is licensed under a Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 International License.
