Quasiharmonic r–space Computational Scheme for Phonon Dynamics: Case Study of Calcium Oxide
| Authors | P.N. Vyas1, D.R. Gohil1, N.K. Bhatt1, P.R. Vyas2 |
| Affiliations |
1Department of Physics, Maharaja Krishnakumarsinhji Bhavnagar University, Bhavnagar-364001, Gujarat, India 2Department of Physics, School of Sciences, Gujarat University, Ahmedabad - 380009, Gujarat, India |
| Е-mail | poojavyas1251995@gmail.com |
| Issue | Volume 12, Year 2020, Number 2 |
| Dates | Received 16 February 2020; revised manuscript received 15 April 2020; published online 25 April 2020 |
| Citation | P.N. Vyas, D.R. Gohil, N.K. Bhatt, P.R. Vyas, J. Nano- Electron. Phys. 12 No 2, 02033 (2020) |
| DOI | https://doi.org/10.21272/jnep.12(2).02033 |
| PACS Number(s) | 63.20. − e, 63.20.Dj, 63.20.dk |
| Keywords | CaO (2) , Phonons, Quasiharmonic. |
| Annotation |
The role of phonons is important in accounting various properties of materials. Crystal potential being an anharmonic function of volume, variations are seen in phonon derived properties with a change in volume. In the present work, we employ an approximate technique of expanding phonon frequencies using Taylor series expansion upto second-order in volume to calculate the volume dependent phonon frequencies of CaO in B1 and B2 phases. Equilibrium properties are obtained by fitting Murnaghan EoS to first principles DFT based results, however. The mode Grüneisen parameter and concavity parameter are computed with the help of present ab initio phonon frequencies for both the phases. Their volume dependence are estimated analytically using the proposed scheme. We find that phonon frequencies increase by decreasing volume. Analytically calculated volume dependent phonon frequencies are compared in reasonable agreement with the frequencies obtained directly using DFT for B1-phase. Thus, the present r–space computational scheme of deriving volume dependent phonon frequency proves to be an alternative to overcome lengthy phonon calculations. |
|
List of References |
Other articles from this number
1) Preface [02000-1-02000-1]2) Analytical Study of Graphene as a Novel Piezoresistive Material for MEMS Pressure Sensor Application [02001-1-02001-4]
3) Tunable Anti-Guiding Factor and Optical Gain of InGaAlAs/InP Nano-Heterostructure under Internal Strain [02002-1-02002-3]
4) Resistive Switching Property of Bmim(Br) Ionic Liquid under the Influence of ZnO Nanorods [02003-1-02003-4]
5) Morphology, Mechanical and Rheological Properties of Polylactic Acid Nanocomposite Film [02004-1-02004-4]
6) Synthesis and Photodetection Properties of Sonochemically Exfoliated Cu0.2Sn0.8Se Nanoparticles [02005-1-02005-5]
7) Structural Investigation and Optical Properties of Silver Nanoparticles Synthesis by Chemical Method [02006-1-02006-4]
8) Synthesis and Characterization of BSLT–NZFO Multiferroic Composite [02007-1-02007-3]
9) Effect of Conductive Filament Temperature on ZrO2 based Resistive Random Access Memory Devices [02008-1-02008-4]
10) Investigating the Effect of Sintering Treatment on Structural and Magnetic Properties of Fe3O4 Nanoparticles [02009-1-02009-4]
11) Deposition and Characterization of Indium Selenide Thin Films for Opto-electronic Devices [02010-1-02010-4]
12) Investigation of Supercapacitive Behaviour of Electrodeposited Cobalt Oxide Thin Film by Potentiostatic Mode [02011-1-02011-8]
13) Relation of Heat Transfer with the Growth Rate of InSb based Bulk Crystals Grown by VDS and its Effect on the Crystal Quality [02012-1-02012-5]
14) Study of Surface Morphology and Optical Properties of ZnO Thin Film Synthesized Using CBD Technique [02013-1-02013-3]
15) Correlation Between the Entropy Degree and Properties of Multi-component (High-entropy) Film Materials [02014-1-02014-3]
16) Determination of Thickness and Optical Parameters of Thin Films from Reflectivity Spectra Using Teaching-Learning Based Optimization Algorithm [02015-1-02015-6]
17) Study of Structural and Optical Properties of FeS2 Nanoparticles Prepared by Polyol Method [02016-1-02016-3]
18) Surfactant Free Synthesis and Study of Vanadium Pentoxide Nanostructure [02017-1-02017-3]
19) Temperature Variation of Debye-Waller Factor and Mean Square Displacement for bcc Metals Using Density Based Pseudopotential [02018-1-02018-3]
20) Theoretical Study of Structural and Dynamical Properties of Liquid Ag74Ge26 Alloys Using Pseudopotential Method [02019-1-02019-3]
21) The Comparative Study of Electrical Resistivity of bcc Liquid Transition Metals [02020-1-02020-3]
22) Theoretical Investigations of Lattice Dynamics and Dynamical Elastic Constants of Rh0.6Pd0.4 and Rh0.2Pd0.8 Binary Alloys Using Transition Metal Pseudopotential [02021-1-02021-3]
23) The Study of Lattice Dynamics and Dynamical Elastic Constants for Calcium (Ca) and Strontium (Sr) in bcc Phase Using Pseudopotential Approach [02022-1-02022-4]
24) Fabrication of Silica/PMMA Composite Based Superhydrophobic Coating by Drop Casting Method [02023-1-02023-4]
25) Tin Oxide Nanostructure Fabricated by Thermal Evaporation as Potential NO2 Sensor [02024-1-02024-3]
26) Bipolar Resistive Switching Characteristics of Ex-situ Synthesized TiO2-ZnO Nanocomposite [02025-1-02025-4]
27) Effect of Sm Doping on Structural and Dielectric Properties of CoFe2O4 Ferrite [02026-1-02026-3]
28) Sol-gel Synthesis and Supercapacitive Characterization of Bismuth Vanadate [02027-1-02027-4]
29) Structural Properties of (Ba0.97Ca0.03Ti0.985Sn0.015O3)-(K0.5Na0.5NbO3)Lead-free Electroceramics [02028-1-02028-4]
30) Resistive Switching Characteristics of Electrochemically Anodized Sub-stoichiometric Ti6O Phase [02029-1-02029-4]
31) Suppression of Optical Feedback in Laser Diodes Using Multilayered Broad-band Ultra-low Reflective Facets-coating [02030-1-02030-5]
32) Ground State Stability and Thermal Properties of ErCu Using First Principles Study [02031-1-02031-4]
33) Electrical Transport in Polyvalent Liquid Bismuth and Antimony Metals [02032-1-02032-5]
34) Shock Wave Treated PVA Films as Alternative Bio Degradable Polymer for Packaging Industry [02034-1-02034-4]
35) Resistive Switching Memory Properties of Electrodeposited Cu2O Thin Films [02035-1-02035-4]
36) Study of BaCl doped ZTS Crystals Grown by Gel Method [02036-1-02036-3]
37) Studies on DC Magnetron Sputtered AZO Thin Films for HIT Solar Cell Application [02037-1-02037-6]
38) Room Temperature Synthesized TiO2/Bi2Se3 Bilayer Thin Film by Simple Chemical Route: Study the Effect of Deposition Time of Bismuth Selenide on Physical Properties of Film [02038-1-02038-4]
39) Simple Thiophene Based Organic Dyes as Active Photosensitizers for DSSC Application: from Molecular Design to Structure Property Relationship [02039-1-02039-5]
40) Effect of Annealing on Magnetic and Structural Properties of FeNi Thin Films [02040-1-02040-4]
41) Aloe Vera Mediated Green Synthesis of ZnO Nanostructure under Sol-gel Method: Effect of Antimicrobial Activity [02041-1-02041-5]
42) Fabrication of Roughness Enhanced Hydrophobic Coatings [02042-1-02042-4]
43) Structural and Electrochemical Properties of Polymer Blend Based ZnO Nanocomposite Solid Polymer Electrolytes by Spin–Coating Method [02043-1-02043-5]
44) Instantaneous Fabrication of Thin MEMS Features by Copper Electrodeposition Using Modified Inkjet Printer [02044-1-02044-4]
45) Synthesis and Characterization of Copper Indium Gallium Diselenide (CIGS) Nano-Crystalline Powder using SPEX Mill [02045-1-02045-3]
