Focusing on Some Physical Properties of Li2TlIn: an Ab Initio Study

Nihat Aydın; Emel Kilit Doğan

doi:10.53433/yyufbed.1101619

EN TR

Focusing on Some Physical Properties of Li2TlIn: an Ab Initio Study

Öz

Structural, electronic, elastic and dynamic properties of Li2TlIn were studied for the ground state (i. e. P = 0 kbar) and under pressure value of 4.53 kbar, using Density Functional Theory (DFT). The electronic band and density of states (DOS) calculations reveal that Li2TlIn crystal is in a metallic structure. Focusing on the elastic properties has shown that this compound is a ductile and mechanically stable material for both ground state and under pressure of 4.53 kbar. In addition, the phonon dispersion curve and the phonon DOS were obtained by density functional perturbation theory. Li2TlIn has negative frequency values both in the phonon distribution curve and phonon DOS graphs which indicate that Li2TlIn compound is dynamically unstable in the ground state. However, our results show that, when a pressure of 4.53 kbar is applied, the Li2TlIn crystal becomes dynamically stable.

Anahtar Kelimeler

Dynamic properties, Elastic properties, Electronic properties, Heusler compound, Li2TlIn

Kaynakça

Aroyo, M. I., Perez-Mato, J. M., Capillas, C., Kroumova, E., Ivantchev, S., Madariaga, G., & Kirov, A. (2006). Bilbao crystallographic server: I. Databases and crystallographic computing programs. Zeitschrift für Kristallographie, 221(1), 15-27. doi: 10.1524/zkri.2006.221.1.15
Ayhan, S., & Kavak Balcı, G. (2019). Ab-initio calculations structural electronic and elastic properties of LiX2Ge (X = Rh, Cu, Ni, Pd) Heusler compounds. Materials Research Express, 6, 0865e9. doi: 10.1088/2053-1591/ab250c
Birch, F. (1947). Finite Elastic Strain of Cubic Crystals. Physical Review, 71, 809-824. doi: 10.1103/PhysRev.71.809
Blum, C. G. F., Ouardi, S., Fecher, G. H., Balke, B., Kozina, X., Stryganyuk, G., Ueda, S., Kobayashi, K., Fesler, C., Wurmehl, S., & Büchner, B. (2011). Exploring the details of the martensite-austenite phase transition of the shape memory Heusler compound Mn2NiGa by hard x-ray photoelectron spectroscopy, magnetic and transport measurements. Applied Physics Letters, 98, 252501. doi: 10.1063/1.3600663
Bosu, S., Sakuraba, Y., Uchida, K., Saito, K., Ota, T., Saitoh, E., & Takanashi, K. (2011). Spin seeback effect in thin films of the Heusler compound Co2MnSi. Physical Review B, 83, 224401. doi: 10.1103/PhysRevB.83.224401
Chen, S., & Ren, Z. (2013). Recent progress of half-Heusler for moderate temperature thermoelectric applications. Materials Today, 16(10), 387-395. doi: 10.1016/j.mattod.2013.09.015
Dogan, E. K., & Gulebaglan, S. E. (2021a). Some properties of LiInSi half-Heusler alloy via density functional theory. Bulletin of Materials Science, 44, 208. doi: 10.1007/s12034-021-02499-y
Dogan, E. K., & Gulebaglan, S. E. (2021b). Lattice dynamics and electronic properties of heusler alloys Li2AlX (X = Ga, In): a comparison study. Chinese Journal of Chemical Physics, 34, 173-178. doi: 10.1063/1674-0068/cjcp2008151
Dogan, E. K., & Gulebaglan, S. E. (2022). A computational estimation on structural, electronic, elastic, optic and dynamic properties of Li2TlA (A = Sb and Bi): First-principles calculations. Materials Science in Semiconductor Processing, 138, 106302. doi: 10.1016/j.mssp.2021.106302
Galdun, L., Vega, V., Vargova, Z., Barriga-Castro, E. D., Luna, C., Varga, R., & Prida, V. M. (2018). Intermetalic Co2FeIn Heusler Alloy Nanowires for spintronic Applications. ACS Applied Nano Materials, 1(12), 7066-7074. doi: 10.1021/acsanm.8b01836

Galehgirian, S., & Ahmadian F. (2015). First principles study on half-metalilic properties of Heusler compounds Ti2VZ (Z = Al, Ga and In). Solid States Communications, 202, 52-57. doi: 10.1016/j.ssc.2014.10.017
Gavrilova, N. D., Malyshkina, I. A., & Novik, O. D. (2021). Hydrogen band as a trigger of ferroelectric-like phase transition in lithium-thallium tartrate monohydrate. Ferroelectrics, 582, 1-11. doi: 10.1080/00150193.2021.1951029
Giannozzi, S., Bonini, N., Calandra, M., Car, R., Cavazzoni, C., Ceresoli, D., Chiarotti, G. L., Cococcioni, M., Dabo, I., Corso, A. D., de Gironcoli, S., Fabris, S., Fratesi, G., Gebauer, R., Gerstmann, U., Gougoussis, C., Kokalj, A., Lazzeri, M., Samos, L. M., Marzari, N., Mauri, F., Mazzarello, R., Paolini, S., Pasquarello, A., Paulatto, L., Sbraccia, C., Scandolo, S., Sclauzero, G., Seitsonen, A. P., Smogunov, A., Umari, P., & Wentzcovitch, R. M. (2009). QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials. Journal of Physics: Condensed Matter, 21, 395502. doi: 10.1088/0953-8984/21/39/395502
Gilleßen, M., & Dronskowski, R. (2010). A combinatorial study of inverse Heusler alloys by first-principles computational methods. Journal of Computational Chemistry, 31, 612-619. doi: 10.1002/jcc.21358.
Gilman, J. J. (1997). Chemical and physical “hardness”. Materials Research Innovations, 1, 71–76.
Gonze, X., Beuken, J. M., Caracas, R., Detraux, F., Fuch, M., Rignanese, G. M., Sindic, L., Verstrate, M., Zerah, G., Jollet, F., Torrent, M., Roy, A., Mikami, M., Ghosez, P., Raty, J. Y., & Allan, D. C. (2002). First-principles computation of material properties: the ABINIT software Project. Computational Materials Science, 25, 478-492. doi: 10.1016/S0927-0256(02)00325-7
Gupta, Y., Sinha, M. M., & Verma, S. S. (2019, June). Structural and lattice dynamical study of half Heusler alloys RuMnX (X = P, As). Proceedings of the International Conference on Advanced Materials: ICAM, India.
Gupta, Y., Sinha, M. M., & Verma, S. S. (2020). Theoretical study of structural, electronic and lattice dynamical properties of novel AlNiP half-Heusler alloy. Philosophical Magazine, 100, 2785. doi:10.1080/14786435.2020.1792570
Gupta, Y., Sinha, M. M., & Verma, S. S. (2021). Investigations of mechanical and thermoelectric properties of ‘AlNiP’ novel half-Heusler alloy. Materials Chemistry and Physics, 265, 124518. doi:10.1016/j.matchemphys.2021.124518.
Gupta, Y., Sinha, M. M., & Verma, S. S. (2022). Effect of spin-polarization on structural, electronic, and lattice dynamical properties of ‘MnY2Ga’ full Heusler alloy. Physica B, 624, 413425. doi: 10.1016/j.physb.2021.413425
He, J., Amsler, M., Xia, Y., Naghavi, S. S., Hegde, V. I., Hao, S., Goadecter, S., Ozolins, V., & Wolverton, C. (2016). Ultralow Thermal Conductivity in Full Heusler Semiconductors. Physical Review Letters, 117, 046602. doi:10.1103/PhysRevLett.117.046602
Heusler, F. (1903). Über magnetische manganlegierungen. Verhandlungen der DPG, 5, 219-224.
Hussain, M. K., Hassan, O. T., & Algubili, A. M. (2018). Investigation of the electronic and magnetic structures of Zr2NiZ (Z = Ga, In, B) Heusler compounds; first principles study. Journal of Electronic Materials, 47, 6221. doi:10.1007/s11664-018-6512-2
Jain, A., Ong, S. P., Hautier, G., Chen, W., Richards, W., Davidson, D. S., Cholia, S., Gunter, D., Skinner, D., Ceder, G., & Persson, K. (2013). Commentary: The Materials Project: A materials genome approach to accelerating materials innovation. APL Materials, 1, 011002. doi: 10.1063/1.4812323
Jolayemi, O. R., Adetunji, B. I., Ozafile, O. E., & Adebayo, G. A. (2021). Investigation of the thermoelectric properties of Lithium-Aluminium-Silicide (LiAlSi) compound from first principles calculations. Computational Condensed Matter, 27, e00551. doi: 10.1016/j.cocom.2021.e00551
Kamlesh, P. K., Gautam, R., Kumari, S., & Verma, A. S. (2021). Investigation of inherent properties of XScZ (X = Li, Na, K; Z = C, Si, Ge) half Heusler compounds: Appropriate for photovoltaic and thermoelectric applications. Physica B: Condensed Matter, 615, 412536. doi: 10.1016/j.physb.2020.412536
Khelfaoui, F., Boudali, A., Bentayeb, A., El Hachemi Omari, L., & Abderrahmane, Y. S. (2018). Investigation of structural, elastic, electronic, magnetic and transport properties of the Heusler compounds Zr2PdZ (Z = Al, Ga and In): FP-LAPW method. Acta Physica Polanica A, 133, 157-163. doi:10.12693/APhysPolA.133.157
Kohn, W., & Sham, L. J. (1965). Self-consistent equations including exchange and correlation effects. Physical Review, 140, 1133-1138. doi: 10.1103/PhysRev.140.A1133
Lei, F., Tang, C., Wang, S., & He, W. (2011). Half metallic full Heusler compound Ti2NiAl: A first principles study. Journal of Alloys and Compounds, 509, 5187-5189. doi:10.1016/j.jallcom.2011.02.002
Li, Y., Liu, G. D., Wang, X. T., Zhao, W. Q., Liu, E. K., Xi, X. K., Wang, W. H., Wu, G. H., & Dai, X. F. (2018). Electronic structures magnetic properties and half-matallicity of Heusler compounds Hf2VZ (Z = Ga, In, Tl, Si, Ge, Sn and Pb): First principles calculations. Journal of Superconductivity and Novel Magnetism, 31, 3063-3074. doi: 10.1007/s10948-017-4544-0
Majumder, R., & Mitro, S. K. (2020). Justification of crystal stability and origin of transport properties in ternary half-Heusler ScPtBi. RSC Advances, 10, 37482. doi: 10.1039/d0ra06826h
Majumder, R., Mitro, S. K., & Bairagi B. (2020). Influence of metalloid antimony on the physical properties of palladium-based half-Heusler compared to the metallic bismuth: A first-principle study. Journal of Alloys and Compounds, 836,155395. doi: 10.1016/j.jallcom.2020.155395
Monkhorst, H., & Pack, J. D. (1976). Special points for Brillouin-zone integrations. Physical Review B, 13, 5188-5192. doi: 10.1103/PhysRevB.13.5188
Mouhat, F., & Coudert, F. X. (2014). Necessary and sufficient elastic stability conditions in various crystal systems. Physical Review B, 90, 224104. doi: 10.1103/PhysRevB.90.224104
Nielsen, M. D., Ozolins, V., & Heremans, J. P. (2013). Lone pair electrons minimize lattice thermal conductivity. Energy & Environmental Science, 6, 570-578. doi:10.1039/c2ee23391f
Nye, J. F. (1985). Physical Properties of Crystals: Their Representation by Tensors and Matrices. New York: Oxford University Press.
Pauly, H., Weiss, A., & Witte, H. (1968). The crystal structure of the ternary intermetallice phases Li2 EX (E = Cu,Ag,Au; X = Al,Ga,In,Tl1,S1,Ge, Sn,Pb,Sb,Bi). Zeitschrift für Metallkunde, 59, 47. doi: 10.1515/ijmr-1968-590106
Perdew, J. P., Burke, K., & Ernzerhof, M. (1997). Generalized gradient approximation made simple. Physical Review Letters, 78, 1396. doi: 10.1103/PhysRevLett.77.3865
Rahman, N., Husain, M., Yang, J., Murtaza, G., Sjjad, M., Habib, A., Zulfiqar, A. K., Ul Haq, M., Rauf, A., Nisar, M., & Khan, M. Y. (2020). First principles study of structural electronic elastic and magnetic properties of Half- Heusler Compounds ScTiX (X = Si, Ge, Pb, In, Sb and Tl). Journal of Superconductivity and Novel Magnetism, 33, 3915. doi: 10.1007/s10948-020-05652-6
Rai, D. P. R., Sandeep, Shankar, A., Sakhya, A. P., Sinha, T. P., Khenata, R., Ghimire, M. P., & Thapa, R. K. (2016). Electronic and magnetic properties of X2YZ and XYZ Heusler compounds a comparative study of density functional teory with different exchange correlation potentials. Materials Research Express, 3, 075022. doi: 10.1088/2053-1591/3/7/075022
Rasheduzzaman, Md., Hossain, K. M., Mitro, S. K., Hadi, M. A., Modak, J. K., & Hasan, Md. Z. (2021). Structural, mechanical, thermal, and optical properties of inverse-Heusler alloys Cr2CoZ (Z=Al, In): A first-principles investigation. Physics Letters A, 385, 126967. doi: 10.1016/j.physleta.2020.126967
Shah, S. H., Khan, S. H., Laref, A., & Murtaza, G. (2018). Optoelectronic and transport properties of LiBZ (B = Al, In, Ga and Z = Si, Ge, Sn) semiconductors. Journal of Solid State Chemistry, 258, 800-808. doi: 10.1016/j.jssc.2017.12.014
Siemek, K., Yelisseyev, A. P., Horoek, P., Lobanov, S. I., Goloshumova, A. A., Belushkin, A. V., & Isaenko, L. I. (2020). Optical and positron annihilation studies of structural defects in LiInSe2 single crystals. Optical Materials, 109, 110262. doi: 10.1016/j.optmat.2020.110262
Toher, C., Plata, J. J., Levy, O., de Jong, M., Asta, M., Nardelli, M. B., & Curtarolo, S. (2014). High-throughput computational screening of thermal conductivity, Debye temperature, and Gr ̈uneisen parameter using a quasiharmonic Debye model. Physical Review, 90, 174107. doi: 10.1103/physrevb.90.174107
Turney, J. E., McGaughey, A. J. H., & Amon, C. H. (2009). Assessing the applicability of quantum corrections to classical thermal conductivity predictions. Physical Review B, 79, 224305. doi: 10.1103/physrevb.79.224305
Uzunok, H. Y., Karaca, E., Bağcı, S., & Tütüncü, H. M. (2020). Physical properties and superconductivity of Heusler compound LiGa2Rh: A first principles calculation. Solid State Communications, 311, 113859. doi:10.1016/j.ssc.2020.113859
Yahagi, M., Kuriyama, K., & Iwamura, K. (1975). X-ray study of LiAl1-xInx and Li2AlIn. Japanese Journal of Applied Physics, 4, 405.
Zipporah, M., Rohit, P., Robinson, M., Julius, M., Ralph, S., & Arti, K. (2017). First principles investigation of structural electronic and magnetic properties of Co2VIn and CoVIn Heusler compounds. AIP Advances, 7, 055705. doi: 10.1063/1.4973763

Ayrıntılar

Birincil Dil

İngilizce

Konular

-

Bölüm

Araştırma Makalesi

Yazarlar

Nihat Aydın
0000-0001-5580-6982
Türkiye

Emel Kilit Doğan ^*
0000-0001-7609-7206
Türkiye

Yayımlanma Tarihi

25 Aralık 2022

Gönderilme Tarihi

11 Nisan 2022

Kabul Tarihi

25 Haziran 2022

Yayımlandığı Sayı

Yıl 2022 Cilt: 27 Sayı: 3

DOI

https://doi.org/10.53433/yyufbed.1101619

IZ

https://izlik.org/JA89NS24KR

APA

Aydın, N., & Kilit Doğan, E. (2022). Focusing on Some Physical Properties of Li2TlIn: an Ab Initio Study. Yüzüncü Yıl Üniversitesi Fen Bilimleri Enstitüsü Dergisi, 27(3), 521-534. https://doi.org/10.53433/yyufbed.1101619

AMA

1.Aydın N, Kilit Doğan E. Focusing on Some Physical Properties of Li2TlIn: an Ab Initio Study. YYUFBED. 2022;27(3):521-534. doi:10.53433/yyufbed.1101619

Chicago

Aydın, Nihat, ve Emel Kilit Doğan. 2022. “Focusing on Some Physical Properties of Li2TlIn: an Ab Initio Study”. Yüzüncü Yıl Üniversitesi Fen Bilimleri Enstitüsü Dergisi 27 (3): 521-34. https://doi.org/10.53433/yyufbed.1101619.

EndNote

Aydın N, Kilit Doğan E (01 Aralık 2022) Focusing on Some Physical Properties of Li2TlIn: an Ab Initio Study. Yüzüncü Yıl Üniversitesi Fen Bilimleri Enstitüsü Dergisi 27 3 521–534.

IEEE

[1]N. Aydın ve E. Kilit Doğan, “Focusing on Some Physical Properties of Li2TlIn: an Ab Initio Study”, YYUFBED, c. 27, sy 3, ss. 521–534, Ara. 2022, doi: 10.53433/yyufbed.1101619.

ISNAD

Aydın, Nihat - Kilit Doğan, Emel. “Focusing on Some Physical Properties of Li2TlIn: an Ab Initio Study”. Yüzüncü Yıl Üniversitesi Fen Bilimleri Enstitüsü Dergisi 27/3 (01 Aralık 2022): 521-534. https://doi.org/10.53433/yyufbed.1101619.

JAMA

1.Aydın N, Kilit Doğan E. Focusing on Some Physical Properties of Li2TlIn: an Ab Initio Study. YYUFBED. 2022;27:521–534.

MLA

Aydın, Nihat, ve Emel Kilit Doğan. “Focusing on Some Physical Properties of Li2TlIn: an Ab Initio Study”. Yüzüncü Yıl Üniversitesi Fen Bilimleri Enstitüsü Dergisi, c. 27, sy 3, Aralık 2022, ss. 521-34, doi:10.53433/yyufbed.1101619.

Vancouver

1.Nihat Aydın, Emel Kilit Doğan. Focusing on Some Physical Properties of Li2TlIn: an Ab Initio Study. YYUFBED. 01 Aralık 2022;27(3):521-34. doi:10.53433/yyufbed.1101619

Cited By

First-principles study of metallic full-heusler compound Ac2MgGa as a promising contact electrode for thermoelectric devices and energy applications

Scientific Reports

https://doi.org/10.1038/s41598-025-24428-3

Focusing on Some Physical Properties of Li2TlIn: an Ab Initio Study

Focusing on Some Physical Properties of Li2TlIn: an Ab Initio Study

Öz

Anahtar Kelimeler

Li2TlIn'in Bazı Fiziksel Özelliklerine Odaklanmak: Bir Temel İlkeler Çalışması

Öz

Anahtar Kelimeler

Kaynakça

Ayrıntılar

Birincil Dil

Konular

Bölüm

Yazarlar

Yayımlanma Tarihi

Gönderilme Tarihi

Kabul Tarihi

Yayımlandığı Sayı

DOI

IZ

Kaynak Göster

Cited By

First-principles study of metallic full-heusler compound Ac2MgGa as a promising contact electrode for thermoelectric devices and energy applications