Study of elastic, thermodynamic and dielectric properties of CdAs 2 : a DFT approach
Source abstract
Abstract
Abstract The elastic, thermodynamic and dielectric properties of CdAs 2 have been investigated using VASP software. The pressure dependent elastic stiffness coefficients of CdAs 2 have been computed. This investigation explores the directional Young’s modulus and linear compressibility of the crystal through polar plots. The minimum and maximum values of Young’s modulus, shear modulus and linear compressibility are obtained using ELATE software. The computed Debye temperature of CdAs 2 is 246.8 K. Our study reveals the variations of specific heat, entropy and coefficient of thermal expansion of CdAs 2 with temperature. The average coefficient of linear thermal expansion is approximately 25×{10}−6 {K}−1 in temperature range of 300–600 K. The energy dependence of the principal dielectric constants, principal refractive indices and reflectivity is explored in the energy range of 0–20 eV. The present investigation shows that CdAs 2 has definite elastic and dielectric anisotropies.
Source: crossref · Quality: candidate unverified · Source record ↗
Research context
OpenAlex topics: Heusler alloys: electronic and magnetic properties · Advanced Thermoelectric Materials and Devices · Advanced Semiconductor Detectors and Materials
SciVX discovery tags are terminology-based. OpenAlex topics are source-provided classifications.
References (68)
Show source-provided references
1. Surface properties, chemical reactivity, and ambient stability of cadmium diarsenide CdAs2, a topological chiral material hosting Kramers-Weyl fermions10.1016/j.apsusc.2023.157132 ↗
2. Fermiology of chiral cadmium diarsenide CdAs2, a candidate for hosting kramers–weyl fermions10.1021/acs.jpclett.3c00005 ↗
3. DFT investigation of electronic and elastic properties of α-CdP210.1088/2053-1591/abb0ad ↗
4. Physical properties of several II-V Semiconductors10.1103/PhysRev.121.759 ↗
5. Optical and photoelectric properties of cadmium diarsenide and surface-barrier structures based on it10.1007/978-3-031-42775-6_13 ↗
6. Birefringence and optical activity of cadmium diarsenide single crystals10.1117/12.177524 ↗
7. Thermodynamic study of the Cd3As2 and CdAs2 compounds by the electromotive force measurements10.1016/j.ctta.2025.100184 ↗
8. Electric and optical properties of zinc and cadmium diarsenides. Izvestiya Akademii Nauk-Rossijskaya Akademiya Nauk
9. Phase relations in the Zn3As2–ZnAs2–CdAs2–Cd3As2 system10.1023/A:1025592802171 ↗
10. Cadmium arsenides: structure, synthesis of bulk and film crystals, magnetic and electrical properties (review)10.1134/S0036023621140059 ↗
11. Low temperature electrical resistivity on the insulating side of the metal–insulator transition in CdAs2 semiconductor10.1016/j.physb.2021.413314 ↗
12. The crystal structure of CdAs210.1107/S0567740870002650 ↗
13. The growth of CdAs2 and ZnAs2 single crystals by directed zone melting recrystallization10.1016/0022-0248(80)90024-X ↗
14. Quantum transport evidence for the three-dimensional dirac semimetal phase in Cd3As210.1103/PhysRevLett.113.246402 ↗
15. Landau quantization and quasiparticle interference in the three-dimensional Dirac semimetal Cd3As210.1038/nmat4023 ↗
16. Topological quantum properties of chiral crystals10.1038/s41563-018-0169-3 ↗
17. Ab initio molecular dynamics for liquid metals10.1103/PhysRevB.47.558 ↗
18. Ab initio molecular dynamics for open-shell transition metals.10.1103/PhysRevB.48.13115 ↗
19. Ab initio molecular-dynamics simulation of the liquid-metal–amorphous-semiconductor transition in germanium.10.1103/PhysRevB.49.14251 ↗
20. Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set.10.1103/PhysRevB.54.11169 ↗
21. Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set10.1016/0927-0256(96)00008-0 ↗
22. From ultrasoft pseudopotentials to the projector augmented-wave method10.1103/PhysRevB.59.1758 ↗
23. MedeA and Materials Design are registered trademarks of Materials Design, Inc.
24. Cramer · 2004
25. Eine statistische methode zur bestimmung einiger Eigenschaften des Atoms und ihre Anwendung auf die theorie des periodischen systems der elemente10.1007/BF01351576 ↗
26. The calculation of atomic fields10.1017/S0305004100011683 ↗
27. Restoring the density-gradient expansion for exchange in solids and surfaces10.1103/PhysRevLett.100.136406 ↗
28. Erratum: restoring the density-gradient expansion for exchange in solids and surfaces [Physical Review Letters, 100(13), p.136406 (2008)]10.1103/PhysRevLett.102.039902 ↗
29. The iterative calculation of a few of the lowest eigenvalues and corresponding eigenvectors of large real-symmetric matrices10.1016/0021-9991(75)90065-0 ↗
30. Matrix Eigenvector Methods10.1007/978-94-009-7200-1_4 ↗
31. The simultaneous expansion method for the iterative solution of several of the lowest eigenvalues and corresponding eigenvectors of large real-symmetric matrices
32. Solution of Schrödinger’s equation for large systems.10.1103/PhysRevB.40.12255 ↗
33. Self-consistent calculations of the energy bands and bonding properties of B12C310.1103/PhysRevB.42.1394 ↗
34. Press · 1986
35. Special points for Brillouin-zone integrations10.1103/PhysRevB.13.5188 ↗
36. High-precision sampling for brillouin-zone integration in metals10.1103/PhysRevB.40.3616 ↗
37. Projector augmented-wave method10.1103/PhysRevB.50.17953 ↗
38. Accurate spin-dependent electron liquid correlation energies for local spin density calculations: a critical analysis10.1139/p80-159 ↗
39. Convergence acceleration of iterative sequences. the case of SCF iterationiteration.10.1016/0009-2614(80)80396-4 ↗
40. Modified Broyden’s method for accelerating convergence in self-consistent calculations.10.1103/PhysRevB.38.12807 ↗
41. Symmetry-general least-squares extraction of elastic data for strained materials from ab initio calculations of stress.10.1103/PhysRevB.65.104104 ↗
42. ELATE: An open-source online application for analysis and visualization of elastic tensors.10.1088/0953-8984/28/27/275201 ↗
43. Voigt · 1928
44. Berechnung der fliesgrenze von mischkristallen auf grund der plastizatsberechnung fur einkristalle10.1002/zamm.19290090104 ↗
45. The elastic behaviour of a crystalline aggregate10.1088/0370-1298/65/5/307 ↗
46. Zustand des festen Körpers10.1007/978-3-642-99531-6_1 ↗
47. Ab-initio calculation of the elastic constants and thermal expansion coefficients of Laves phases10.1016/S0966-9795(02)00127-9 ↗
48. Theoretical investigations of the elastic constants in Laves phases10.1016/S0966-9795(97)00017-4 ↗
49. Ashcroft · 2001
50. A simplified method for calculating the Debye temperature from elastic constants10.1016/0022-3697(63)90067-2 ↗
51. Linear optical properties in the projector-augmented wave methodology10.1103/PhysRevB.73.045112 ↗
52. Role of polar phonons in the photo excited state of metal halide perovskites10.1038/srep28618 ↗
53. Electrophysical properties of ZnAs2 and CdAs2 at hydrostatic pressure up to 9 GPa10.1080/08957950211335 ↗
54. AFLOWLIB. ORG: A distributed materials properties repository from high-throughput ab initio calculations10.1016/j.commatsci.2012.02.002 ↗
55. 2025
56. Nye · 1985
57. Necessary and sufficient elastic stability conditions in various crystal systems10.1103/PhysRevB.90.224104 ↗
58. Grimvall · 199910.1016/B978-0-444-82794-4.X5000-1) ↗
59. XCII. relations between the elastic moduli and the plastic properties of polycrystalline pure metals10.1080/14786440808520496 ↗
60. The elastic anisotropy of crystals10.1063/1.1709819 ↗
61. Anisotropy in single crystal refractory compounds
62. Universal elastic anisotropy index10.1103/PhysRevLett.101.055504 ↗
63. Kittel · 1999
64. Far infrared reflectivity of CdAs210.1002/pssb.2220490125 ↗
65. Electron slowing-down spectra in aluminum metal10.1103/PhysRevB.16.4302 ↗
66. Inelastic electron scattering spectroscopy10.1016/S0081-1947(08)60361-6 ↗
67. Egerton · 199610.1007/978-1-4757-5099-7) ↗
68. Landau · 1960 · 8