Investigating the physical and optoelectronic characteristics of Co
Full Heusler
Space solar energy
Super-luminescence
Thermoelectric properties
Wien2k
Journal
Journal of molecular modeling
ISSN: 0948-5023
Titre abrégé: J Mol Model
Pays: Germany
ID NLM: 9806569
Informations de publication
Date de publication:
22 Mar 2024
22 Mar 2024
Historique:
received:
15
02
2024
accepted:
13
03
2024
medline:
22
3
2024
pubmed:
22
3
2024
entrez:
22
3
2024
Statut:
epublish
Résumé
The study examines the physical characteristics of Co The study uses computational techniques like Wien2k calculation code and Hubbard parameter calculations to investigate Co
Identifiants
pubmed: 38517547
doi: 10.1007/s00894-024-05903-6
pii: 10.1007/s00894-024-05903-6
doi:
Types de publication
Journal Article
Langues
eng
Sous-ensembles de citation
IM
Pagination
110Subventions
Organisme : deanship of scientific Research,univesity of hail
ID : RG-21 084
Informations de copyright
© 2024. The Author(s), under exclusive licence to Springer-Verlag GmbH Germany, part of Springer Nature.
Références
Heusler F, Starck W, Haupt E (1903) Magnetisch-chemische studien. Verh Dtsch Phys Ges 5:219–232
A.J. Bradley, J. Rodgers (1934) The crystal structure of the Heusler alloys, Proceedings of the Royal Society of London. Series A, Containing Papers of a Math Phys Character 144 340–359
Şaşıoğlu E, Sandratskii L, Bruno P, Galanakis I (2005) Exchange interactions and temperature dependence of magnetization in half-metallic Heusler alloys. Phys Rev B 72:184415
doi: 10.1103/PhysRevB.72.184415
Belkacem K, Zaoui Y, Amari S, Beldi L, Bouhafs B (2020) First-principles study of the new half-metallic ferromagnetic quaternary-Heusler alloys Na X NO (X= Ca, Sr, Ba), Spin, World Scientific, pp. 2050022
Wang Y, Zheng J, Ni Z, Fei R, Liu Q, Quhe R, Xu C, Zhou J, Gao Z, Lu J (2012) Half-metallic silicene and germanene nanoribbons: towards high-performance spintronics device. NANO 7:1250037
doi: 10.1142/S1793292012500373
Klimczuk T, Wang C, Gofryk K, Ronning F, Winterlik J, Fecher GH, Griveau J-C, Colineau E, Felser C, Thompson JD (2012) Superconductivity in the Heusler family of intermetallics. Phys Rev B 85:174505
doi: 10.1103/PhysRevB.85.174505
Wiendlocha B, Winiarski M, Muras M, Zvoriste-Walters C, Griveau J-C, Heathman S, Gazda M, Klimczuk T (2015) Pressure effects on the superconductivity of the Hf Pd 2 Al Heusler compound: experimental and theoretical study. Phys Rev B 91:024509
doi: 10.1103/PhysRevB.91.024509
Felser C, Fecher GH, Balke B (2007) Spintronics: a challenge for materials science and solid-state chemistry. Angew Chem Int Ed 46:668–699
doi: 10.1002/anie.200601815
Comtesse D, Geisler B, Entel P, Kratzer P, Szunyogh L (2010) Phys, RevB 89: 094410
Reshak AH (2014) Fe 2 MnSi x Ge 1–x: influence thermoelectric properties of varying the germanium content. RSC Adv 4:39565–39571
doi: 10.1039/C4RA02669A
Kirievsky K, Shlimovich M, Fuks D, Gelbstein Y (2014) An ab initio study of the thermoelectric enhancement potential in nano-grained TiNiSn. Phys Chem Chem Phys 16:20023–20029
pubmed: 25123783
doi: 10.1039/C4CP02868F
Birkel CS, Douglas JE, Lettiere BR, Seward G, Verma N, Zhang Y, Pollock TM, Seshadri R, Stucky GD (2013) Improving the thermoelectric properties of half-Heusler TiNiSn through inclusion of a second full-Heusler phase: microwave preparation and spark plasma sintering of TiNi 1+ x Sn. Phys Chem Chem Phys 15:6990–6997
pubmed: 23552642
doi: 10.1039/c3cp50918d
Özdoğan K, Şaşıoğlu E, Galanakis I (2013)Slater-Pauling behavior in LiMgPdSn-type multifunctional quaternary Heusler materials: half-metallicity, spin-gapless and magnetic semiconductors, J Appl Phys 113
Wang H, Pei Y, LaLonde AD, Jeffery Snyder G (2013) Material design considerations based on thermoelectric quality factor. Thermoelectric Nanomaterials: Materials Design and Applications 3–32
Sootsman JR, Chung DY, Kanatzidis MG (2009) New and old concepts in thermoelectric materials. Angew Chem Int Ed 48:8616–8639
doi: 10.1002/anie.200900598
Matougui M, Bouadjemi B, Houari M, Haid S, Lantri T, Zitouni A, Bentata S, Bouhafs B, Aziz Z (2019) Rattling Heusler semiconductors’ thermoelectric properties: first-principles prediction. Chin J Phys 57:195–210
doi: 10.1016/j.cjph.2018.11.015
Mesbah S, Houari M, Boufadi FZ, Bouadjemi B, Lantri T, Bentata S, Ameri M (2021) Full Heusler alloys, with high absorption coefficient, insight into the optical properties of Li2CaC and Li2SrC. Solid State Commun 328:114238
doi: 10.1016/j.ssc.2021.114238
Zitouni A, Remil G, Bouadjemi B, Benstaali W, Lantri T, Matougui M, Houari M, Aziz Z, Bentata S (2020) Insight into structural, electronic, magnetic, and elastic properties of full-Heusler alloys Co2YPb (Y = Ti, V, Fe, and Mo): ab initio study. JETP Lett 112:290–298
doi: 10.1134/S0021364020170026
Remil G, Zitouni A, Bouadjemi B, Houari M, Abbad A, Benstaali W, Cherid S, Matougui M, Lantri T, Bentata S (2021) A potential full Heusler thermoelectric material CO2ZrZ (Z=Al, Si, Ga and Sn) in low temperature: an ab-initio investigation. Solid State Commun 336:114422
doi: 10.1016/j.ssc.2021.114422
Maafa A, Rozale H, Oughilas A, Boubaça A, Amar A, Lucache D (2020) Theoretical study of the electronic properties of XYZ (X= Fe, Co; Y= Zr, Mo; Z= Ge, Sb) ternary Heusler: abinitio study. Annals of West University of Timisoara-Physics 62:1–14
doi: 10.2478/awutp-2020-0001
Mahan G, Bartkowiak M (1999) Wiedemann-Franz law at boundaries. Appl Phys Lett 74:953–954
doi: 10.1063/1.123420
Blaha P, Schwarz K, Madsen GK, Kvasnicka D, Luitz J (2001) wien2k, An augmented plane wave+ local orbitals program for calculating crystal properties 60
Hohenberg P, Kohn W (1964) Inhomogeneous electron gas. Phys Rev 136:B864
doi: 10.1103/PhysRev.136.B864
Perdew JP, Burke K, Ernzerhof M, Perdew (1998) Burke, and Ernzerhof reply. Phys Rev Lett 80:891
doi: 10.1103/PhysRevLett.80.891
Tran F, Blaha P (2009) Accurate band gaps of semiconductors and insulators with a semilocal exchange-correlation potential. Phys Rev Lett 102:226401
pubmed: 19658882
doi: 10.1103/PhysRevLett.102.226401
Monkhorst HJ, Pack JD (1976) Special points for Brillouin-zone integrations. Phys Rev B 13:5188
doi: 10.1103/PhysRevB.13.5188
Bouadi A, Lantri T, Mesbah S, Houari M, Ameri I, Blaha L, Ameri M, Al-Douri Y, El-Rehim AFA (2022) A new semiconducting full Heusler Li2BeX (X = Si, Ge and Sn): first-principles phonon and Boltzmann calculations. Phys Scr 97:105710
doi: 10.1088/1402-4896/ac925f
Murnaghan FD (1944) The compressibility of media under extreme pressures. Proc Natl Acad Sci 30:244–247
pubmed: 16588651
pmcid: 1078704
doi: 10.1073/pnas.30.9.244
Houari M, Bouadjemi B, Abbad A, Lantri T, Haid S, Benstaali W, Matougui M, Bentata S (2020) Lead-free semiconductors with high absorption: insight into the optical properties of K2GeSnBr 6 and K2GeSnI6 halide double perovskites. JETP Lett 112:364–369
doi: 10.1134/S0021364020180010
Salehi H, Agha-Aligol D, Mousavinezhad N (2023) Ab initio study of structural, electronic and magnetic properties of the new full Heusler alloys Co2ZrZ (Z= Pb, Bi, As). Comput Mater Sci 226:112259
doi: 10.1016/j.commatsci.2023.112259
Babiker S, Gao G, Yao KL (2018) First-principle calculation of electronic structures and magnetic properties of Heusler alloys Co 2 ZrPb and Zr 2 MnBa. J Supercond Novel Magn 31:905–913
doi: 10.1007/s10948-017-4239-6
Hussain MI, Khalil RMA (2022) Density functional theory studies of the structural, optoelectronic, bond stiffness and lattice dynamical properties of double perovskite oxides M2YVO6 (M= Mg, Sr): promising candidates for optoelectronic applications. Mater Sci Semicond Process 152:107050
doi: 10.1016/j.mssp.2022.107050
Hussain MI, Khalil RMA, Hussain F (2021) Computational exploration of structural, electronic, and optical properties of novel combinations of inorganic Ruddlesden-Popper layered perovskites Bi2XO4 (X = Be, Mg) using Tran and Blaha-modified Becke-Johnson approach for optoelectronic applications. Energ Technol 9:2001026
doi: 10.1002/ente.202001026
Hussain MI, Khalil RMA, Hussain F, Rana AM (2021) DFT-based insight into the magnetic and thermoelectric characteristics of XTaO3 (X = Rb, Fr) ternary perovskite oxides for optoelectronic applications. Int J Energy Res 45:2753–2765
doi: 10.1002/er.5968
Hussain MI, Arif Khalil RM, Hussain F, Rana AM, Murtaza G, Imran M (2020) Probing the structural, electronic, mechanical strength and optical properties of tantalum-based oxide perovskites ATaO3 (A = Rb, Fr) for optoelectronic applications: First-principles investigations. Optik 219:165027
doi: 10.1016/j.ijleo.2020.165027
Hussain MI, Khalil RMA, Hussain F, Imran M, Rana AM, Kim S (2020) Investigations of structural, electronic and optical properties of TM-GaO3 (TM = Sc, Ti, Ag) perovskite oxides for optoelectronic applications: a first principles study. Mater Res Express 7:015906
doi: 10.1088/2053-1591/ab619c
Anisimov V, Gunnarsson O (1991) Density-functional calculation of effective Coulomb interactions in metals. Phys Rev B 43:7570
doi: 10.1103/PhysRevB.43.7570
Bouadjemi B, Lantri T, Matougui M, Houari M, Bentata R, Aziz Z, Bentata S (2020) High spin polarization and thermoelectric efficiency of half-metallic ferromagnetic CrYSn (Y=Ca, Sr) of half-Heusler compounds. SPIN 10:2050010
doi: 10.1142/S2010324720500101
Rai D, Shankar A, Ghimire M, Thapa R (2012) A comparative study of a Heusler alloy Co2FeGe using LSDA and LSDA+ U. Physica B 407:3689–3693
doi: 10.1016/j.physb.2012.04.055
De Groot R, Mueller F, van Engen PV, Buschow K (1983) New class of materials: half-metallic ferromagnets. Phys Rev Lett 50:2024
doi: 10.1103/PhysRevLett.50.2024
Chowdhury A-N, Hoque KA, Kumer A (2021)Facile synthesis of computationally designed MgAl2O4/CeO2/Cu2O and MgAl2O4/CeO2/Ag2O smart heterojunction photocatalysts for aqueous organic pollutants degradation, SPAST Abstracts 1
Sikder MM, Chakma U, Kumer A, Islam MJ, Habib A, Alam MM (2021) The exploration of structural, electronic and optical properties for MoS2 and Mo0 95W0 05S2 photocatalyst effort on wastewater treatment using DFT functional of first principle approach. Appl J Environ Eng Sci 7(7–1):12103–2113
Ali MH, Khatun H, Khan M, Roy S, Roy S, Hossain R, Mia MR, Khan AR, Hussain SA, Hossen MB (2023) Theoretical and computational exploration of electronic structure, optical properties, open circuit voltage, and toxicity of perovskites solar Cell:(Cs2SiX6, X= Cl, Br, and I). Hybrid Advances 4:100084
doi: 10.1016/j.hybadv.2023.100084
Sahnoun M, Zbiri M, Daul C, Khenata R, Baltache H, Driz M (2005) Full potential calculation of structural, electronic and optical properties of KMgF3. Mater Chem Phys 91:185–191
doi: 10.1016/j.matchemphys.2004.11.019
Kronig RDL (1926) On the theory of dispersion of x-rays. Josa 12:547–557
doi: 10.1364/JOSA.12.000547
Anjami A, Boochani A, Elahi SM, Akbari H (2017) Ab-initio study of mechanical, half-metallic and optical properties of Mn2ZrX (X= Ge, Si) compounds. Results Phys 7:3522–3529
doi: 10.1016/j.rinp.2017.09.008
Peiponen K-E, Lucarini V, Vartiainen E, Saarinen J (2004) Kramers-Kronig relations and sum rules of negative refractive index media. The Eur Phys J B-Condensed Matter Complex Syst 41:61–65
doi: 10.1140/epjb/e2004-00294-6
Sun J, Wang H-T, He J, Tian Y (2005) Ab initio investigations of optical properties of the high-pressure phases of ZnO. Phys Rev B 71:125132
doi: 10.1103/PhysRevB.71.125132
Benatmane S, Beldi L, Bendaoud H, Méçabih S, Abbar B, Bouhafs B (2019) Spin-polarized optical properties of half-metallic binary XBi (X= Ca, Sr and Ba) compounds in zinc blende and wurtzite phases. Indian J Phys 93:627–638
doi: 10.1007/s12648-018-1333-y
Meziani A, Heciri D, Belkhir H (2011) Structural, electronic, elastic and optical properties of fluoro-perovskite KZnF3. Physica B 406:3646–3652
doi: 10.1016/j.physb.2011.06.063
Madsen GK, Singh DJ (2006) BoltzTraP A code for calculating band-structure dependent quantities. Comput Phys Commun 175:67–71
doi: 10.1016/j.cpc.2006.03.007
Madsen GK, Carrete J, Verstraete MJ (2018) BoltzTraP2, a program for interpolating band structures and calculating semi-classical transport coefficients. Comput Phys Commun 231:140–145
doi: 10.1016/j.cpc.2018.05.010