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Context: In this work, a comprehensive study concerning the physical properties of ternary alloys system (AlP 1-x Bi x ) at different concentrations is presented. The obtained results from our first-principle calculations are compared with previously reported studies in the literature and discussed in detail. Our computed results are found in a nice agreement where available with earlier reported results. Electronic band structures at the above-mentioned concentrations are also determined. Likewise, the impact of the varying temperature and pressure on Debye temperature, heat capacity, and entropy is analyzed as well. Furthermore, elastic constants and related elastic moduli results are also computed. Our results show that alloys are stable and found to be in brittle nature. This is the first quantitative study related to ternary alloys (AlP 1-x Bi x ) at mentioned concentrations. We soon expect the experimental confirmation of our predictions.

Method: The calculations are performed, at concentrations x=0.0, 0.25, 0.5, 0.75, and 1.0 by using the "full potential (FP) linearized (L) augmented plane wave plus local orbital (APW+lo) method framed within density functional theory (DFT)" as recognized in the "WIEN2k computational code". The "quasi-harmonic Debye model" approach is employed to determine the thermal properties of the title alloys.

Titel:	First-principle investigations of structural, electronic, thermal, and mechanical properties of AlP <subscript>1-x</subscript> Bi <subscript>x</subscript> alloys.
Autor/in / Beteiligte Person:	Oumelaz, F ; Nemiri, O ; Boumaza, A ; Meradji, H ; Ghemid, S ; Khenata, R ; Bin-Omran, S ; Ahmed, R ; Tahir, SA
Link:	Zum Volltext
Zeitschrift:	Journal of molecular modeling, Jg. 29 (2023-03-31), Heft 4, S. 124
Veröffentlichung:	Berlin : Springer, c1996-, 2023
Medientyp:	academicJournal
ISSN:	0948-5023 (electronic)
DOI:	10.1007/s00894-023-05497-5
Sonstiges:	Nachgewiesen in: MEDLINE Sprachen: English Publication Type: Journal Article Language: English [J Mol Model] 2023 Mar 31; Vol. 29 (4), pp. 124. <i>Date of Electronic Publication: </i>2023 Mar 31. References: Ma KY, Fang ZM, Cohen RM, Stringfellow GB (1992). J Electron Mater 21:143. ; Oe K, Okamoto H (1998). Jpn J Appl Phys 37:L1283. ; Oszwaldowski M, Berus T, Szade J, Jozwiak K, Olejnikzak I, Konarski P (2001). Cryst Res Technol 36:1155. ; Oe K (2002). Jpn J Appl Phys 41:2801. ; Francoeur S, Seong MJ, Mascarenhas A, Tixier S, Adamcyk M, Tiedje T (2003). Appl Phys Lett 82:3874. ; Tixier S, Adamcyk M, Tiedje T, Francoeur S, Mascarenhas A, Wei P, Schiettekatte F (2003). Appl Phys Lett 82:2245. ; Vaddiraju S, Sunkara MK, Chin AH, Ning CZ, Dholakia GR, Meyyappan M (2007). J Phys Chem C 111:7339. ; Fluegel B, Francoeur S, Mascarenhas A, Tixier S, Young EC, Tiedje T (2006). Phys Rev Lett 97:067205. (PMID: 17026200) ; Jorgensen JD, Clark JB (1980). Phys Rev B 22:6149. ; Degtyareva VF, Winzenick M, Holzapfel WB (1998). Phys Rev B 57:4975. ; Belabbes A, Zaoui A, Ferhat M (2008). J Phys Condens Matter 20:415221. ; Ferhat M, Zaoui A (2006). Phys Rev B 73:115107. ; Pilevar Shahri R, Akhtar A (2017). Chin Phys B 26:093107. ; Vurgaftman I, Meyer JR, Ram-Mohan LR (2001). J Appl Phys 89:5815. ; Ketterson AA, Masselink WT, Gedymin JS, Klem J, Peng C, Kopp WF, Morkoc H, Gleason KR (1986). IEEE Trans Electron Dev 33:564. ; Salmi L, Meradji H, Ghemid S, Nemiri O, Oumelaz F, Khenata R (2020). Phase Transit 93:843. ; Chine Z, Fitouri H, Zaied I, Rebey A, El Jani B (2011). J Cryst Growth 330:35. ; Moussa I, Fitouri H, Rebey A, El Jani B (2008). Thin Solid Films 516:8372. ; Madouri D, Bouka A, Zaoui A, Ferhat M (2008). Comput Mater Sci 43:818. ; Alaya R, Mbarki M, Rebey A, Postnikov AV (2016). Curr Appl Phys 16:288. ; Boumaza A, Ghemid S, Meradji H, Nemiri O, Belghit R, Oumelaz F, Hamioud L, Gous MH, Khenata R, Bin Omran S, Xiaotian W (2021). J Electron Mater 50:598. ; Bencherif B, Abdiche A, Moussa R, Khenata R, Xiaotian W (2020). Mol Phys 118:e1608380. ; Anderson OK (1975). Phys Rev B 12:3060. ; Hohenberg P, Kohn W (1964). Phys Rev B 136:864. ; Blaha P, Schwarz K, Madsen GH, Kvasnicka D, Luitz J, WIEN2K (2008) An Augmented Plane Wave Plus Local Orbitals Program For Calculating Crystal Properties, Vienna. ; Wu Z, Cohen RE (2006). Phys Rev B 73:235116. ; Tran F, Blaha P (2009). Phys Rev Lett 102:226401. (PMID: 19658882) ; Becke AD, Johnson ER (2006). J Chem Phys 124:221101. (PMID: 16784253) ; Murnaghan FD (1944). Proc Natl Acad Sci U S A 30:244. (PMID: 165886511078704) ; Hellwege KH, Madelung O (1982) Landolt–Brönstein, New Series Group III, vol 17a. Springer, Berlin. ; Bouhemadou A, Khenata R, Kharoubi M, Seddik T, Reshak AH, Al-Douri Y (2009). Comput Mater Sci 45:474. ; Rodríguez-Hernández P, Munoz A (1992). Semicond Sci Technol 7:1437. ; Cohen ML (1985). Phys Rev B 32:7988. ; Herrera-Cabrera MJ, Rodríguez-Hernández P, Munoz A (2001). Phys Status Solidi B 223:411. ; Wang SQ, Ye HQ (2002). Phys Rev B 66:235111. ; Aouadi S, Rodriguez-Hernández P, Kassali K, Muñoz A (2008). Phys Lett A 372:5340. ; Annane F, Meradji H, Ghemid S, El Haj HF (2010). Comput Mater Sci 50:274. ; Reshak AH, Auluck S (2007). Physica B 395:143. ; Briki M, Abdelouhab M, Zaoui A, Ferhat M (2009). Superlatt Microstruct 45:80. ; Khanin DV, Kulkova SE (2005). Russ Phys J 48:70. ; Ahmed R, Fazal-e-Aleem, Javed Hashemifar S, Akbarzadeh H (2008). Physica B 403:1876. ; Benalia S, Merabet M, Rached D, Al Douri Y, Abidri A, Khenata R, Labair M (2015). Mater Sci Semicond Process 31:493. ; Thompson MP, Auner GW, Zheleva TS, Jones KA, Simko SJ, Hilfiker JN (2001). J Appl Phys 89:3331. ; Huang MZ, Ching WY (1993). Phys Rev B 47:9449. ; Sze SM (1981) Physics of Semiconductor Device. Wiley Interscience Publication, New York, pp 848–849. ; Amrani B, Achour H, Louhibi S, Tebboune A, Sekkal N (2008). Solid State Commun 148:59. ; Yao Y (2014) Ab-initio research on hot carrier solar cell materials PhD thesis. University of New South Wales Australia. https://doi.org/10.26190/unsworks/18410. (PMID: 10.26190/unsworks/18410) ; Blanco MA, Francisco E, Luaňa V (2004). Comput Phys Commun 158:57. ; Blanco MA, Pendăs AM, Francisco E, Recio JM, Franco R (1996). J Mol Struct (THEOCHEM) 368:245. ; Flórez M, Recio JM, Francisco E, Blanco MA, Pendás AM (2002). Phys Rev B 66:144112. ; Poirier JP (2000) Introduction to the physics of the Earth's Interior. Cambridge University Press, Oxford, p 39. ; Debye P (1912). Ann Phys 344:789. ; Petit AT, Dulong PL (1819). Ann Chem Phys 10:395. ; Hou FHJ, Kong FJ, Yang JW, Xie LX, Yang SX (2014). Phys Scr 89:065703. ; Bouarissa N, Annane F (2002). Mater Sci Eng B 95:100. ; Goryunova NA, Borschevskii AS, Tretiakov DN, Willardson RK, Beer AC (1968) Semiconductors and Semimetals, vol 4. Academic, New York, p 3. ; Varshney D, Joshi G, Varshney M, Shriya S (2010). Solid State Sci 12:864. ; Mehl MJ (1993). Phys Rev B 47:2493. ; Blaha P, Schwarz K, Sorantin P, Trickey SK (1990). Comput Phys Commun 59:339. ; Lakel S, Okbi F, Ibrir M, Almi K, 4th International Congress in Advances in Applied Physics and Materials Science (APMAS) 2014). ; Börstein L (1992) Semicondutors: Physics of Group IV Elements and III-V compounds, vol III/17a. Springer-Verlag, Berlin. ; Wang J, Yip S (1993). Phys Rev Lett 71:4182. (PMID: 10055177) ; Gao XP, Jiang YH, Zhou R, Feng J (2014). J Alloys Compd 587:819. ; Huang B, Duan YH, Sun Y, Peng MJ, Chen S (2015). J Alloys Compd 635:213. ; Voigt W (1928) Lehrbuch der kristallphysik Taubner. Leipzig, Berlin. ; Reuss A, Angew A (1929). Math Mech 9:49. ; Hill R (1952). Proc Phys Soc Lond A 65:349. ; Pugh SF (1954). Philos Mag 45:823. ; Frantsevich IN, Voronov FF, Bokuta SA (1983) Elastic constants and elastic moduli of metals and insulators handbook. In: Frantsevich IN (ed) Naukova Dumka. Kiev, pp 60–180. ; Pettifor DG (1992). Mater Sci Technol 8:345. ; Haines J, Léger JM, Bocquillon G (2001). Annu Rev Mat Res 31:1. ; Fu H, Li D, Peng F, Gao T, Cheng X (2008). Comput Mater Sci 44:774. ; Tian Y, Xu B, Zhao Z (2012). Int J Refract Met Hard Mater 33:93. ; Razumovskiy VI, Isaev EI, Ruban AV, Korzhavyi PA (2008). Intermetallics 16:982. ; Ranganathan SI, Ostoja-Starzewski M (2008). Phys Rev Lett 101:055504. (PMID: 18764407) ; Vahldiek FW, Mersol SA (1968) Anisotropy in single-crystal refractory compounds. Plenum Press, New York. ; Ravindran P, Fast L, Korzhavyi PA, Johansson B, Wills J, Eriksson O (1998). J Appl Phys 84:4891. ; Huang B, Duan YH, Hu WC, Sun Y, Chen S (2015) Ceram Int 41:6831. ; Wu Q, Li S (2012) Comput Mater Sci 53:436. Contributed Indexing: Keywords: AlP1−xBix ternary alloy; DFT; Debye model; Physical properties Entry Date(s): Date Created: 20230331 Date Completed: 20230403 Latest Revision: 20230406 Update Code: 20231215

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First-principle investigations of structural, electronic, thermal, and mechanical properties of AlP <subscript>1-x</subscript> Bi <subscript>x</subscript> alloys.