Phonon dispersion of Be2X (X = C, Si, Ge, Sn) by computational method
Source abstract
Abstract
We computed phonon properties of Be2X (X = C, Si, Ge, Sn) using the DFPT method implemented by Quantum Expresso with the generalized gradient approximation (GGA). The phonon spectra and phonon density of states, including the phonon partial density of states and total density of states, are discussed. Our results demonstrate that the density of states is mostly composed of Be atoms at low frequencies. Finally, we presented the temperature dependencies of various quantities such as heat capacities at constant volume, the free energy, and the entropy for the stable structure using the Boltzmann transport equation.
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Research context
OpenAlex topics: Semiconductor materials and interfaces · Boron and Carbon Nanomaterials Research · Superconductivity in MgB2 and Alloys
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Affiliations
Department of Physics, Kathmandu University , Bagmati,
References (20)
Show source-provided references
1. First-principles phonon calculations with Phonopy and Phono3py10.7566/jpsj.92.012001 ↗
2. Interatomic force constants in periodic solids from density functional perturbation theory10.1016/s0065-3276(08)60438-4 ↗
3. Coherent control of optical phonons in solids10.1016/b978-0-12-409547-2.13236-6 ↗
4. Thermoelectric and vibrational properties of Be2C, BeMgC and Mg2C using first-principles method10.1039/c9ra01573f ↗
5. Structural, electronic and optical properties of Be2X (X = C, Si, Ge, Sn): First principle study10.1016/j.cocom.2022.e00693 ↗
6. Reactive epitaxy of beryllium on Si(111)-(7 × 7)10.1016/s0009-2614(02)01637-8 ↗
7. Self-assembly formation of the ordered nanostructure arrays induced by be interaction with Si(111) surface10.1016/j.susc.2004.10.022 ↗
8. 1994
9. Generalized gradient approximation made simple [Phys. Rev. Lett. 77, 3865 (1996)]10.1103/physrevlett.78.1396 ↗
10. First principles phonon calculations in materials science10.1016/j.scriptamat.2015.07.021 ↗
11. Car-Parrinello, the LAPW method and large systems10.1007/978-1-4757-2312-0_6 ↗
12. Binary and ternary carbides of alkali and alkaline-earth metals10.1016/s0010-8545(03)00102-4 ↗
13. A first principle study of antifluorite Be2X (X = C, SI) polymorph10.12693/aphyspola.119.442 ↗
14. First-principles study of structural properties of alkaline earth metals methanides A2C (A = Be, Mg)10.1063/1.4810267 ↗
15. Electronic structure of Be2C10.1103/PhysRevB.51.10392 ↗
16. Structural, bonding, and electronic properties of IIA–IV antifluorite compounds10.1103/physrevb.48.17138 ↗
17. The physical significance of imaginary phonon modes in crystals10.1088/2516-1075/ac78b3 ↗
18. Large contribution of quasi-acoustic shear phonon modes to thermal conductivity in novel monolayer Ga2O310.1063/5.0059671 ↗
19. VESTA: A three-dimensional visualization system for electronic and structural analysis10.1107/s0021889808012016 ↗
20. Free energy and heat capacity