BaRu2As2 Malzemesinin Fiziksel Özelliklerinin Yoğunluk Fonksiyonel Teorisi Kullanılarak İncelenmesi

Ertuğrul Karaca

doi:10.17714/gumusfenbil.500656

TR EN

BaRu2As2 Malzemesinin Fiziksel Özelliklerinin Yoğunluk Fonksiyonel Teorisi Kullanılarak İncelenmesi

Abstract

BaRu₂As₂ bileşiğinin yapısal, elektronik, fonon ve süperiletkenlik özellikleri ab initio pseudopotansiyel metodu kullanılarak incelendi. Elektronik hesaplamaların sonucunda, Fermi enerjisi durum yoğunluğu (N(E_F)) 1.79 durum/eV olarak bulundu ve Fermi enerjisi civarında en büyük katkı Ru 4d ve As 4p orbitallerinden kaynaklandığı gözlemlendi. Bu bileşiğin fonon dağılım eğrilerinin ve fonon durum yoğunluğunun hesaplaması doğrusal tepki metodu kullanılarak yapıldı. Fonon dağılım eğrileri ve fonon durum yoğunluğu sonuçları BaRu₂As₂ bileşiğinin dinamik kararlı olduğunu gösterdi. Ayrıca doğrusal tepki metodu ve Migdal-Eliashberg yaklaşımı kullanılarak BaRu₂As₂ bileşiğinin elektron-fonon matris elemanları hesaplandı. Bu matris elemanları yardımıyla BaRu₂As₂ bileşiği için ortalama elektron-fonon etkileşim parametresi λ = 0.21 gibi zayıf bir etkileşim olarak bulundu. Bu sonuç incelenen bileşikte elektron-fonon etkileşiminin çok küçük olduğunu göstermektedir. Bu düşük λ değeri incelenen bileşikte 0.1 K değerine kadar geleneksel süperiletkenlik gözlemlenememesini açıklamaktadır.

Keywords

Elektronik Özellikler,Fononlar,Süperiletkenlik,Yoğunluk Fonksiyonel Teori

References

Anand, V.K., Kim, H., Tanatar, M.A., Prozorov, R. ve Johnston, D.C., 2013. Superconducting and normal-state properties of APd2As2 (A = Ca, Sr, Ba) single crystals. Physical Review B, 87, 224510.
Bağcı, S., Tütüncü, H.M, Duman, S. veSrivastava, G.P., 2010. Phonons and superconductivity in fcc and dhcp lanthanum. Physical Review B, 81, 144507.
Baroni, S., De Gironcoli, S., Dal Corso, A. ve Giannozzi, P., 2001. Phonons and related crystal properties from density-functional perturbation theory., Reviews of Modern Physics, 73, 515.
Bauer, R., Schmid, A., Pavone, P. ve Strauch, D., 1998. Electron-phonon coupling in the metallic elements Al, Au, Na, and Nb: A first-principles study., Physical Review B, 57, 11276.
Berry, N., Capan, C., Seyfarth, G., Bianchi, A.D., Ziller, J. ve Fisk, Z., 2009. Superconductivity without Fe or Ni in the phosphides BaIr2P2 and BaRh2P2. Physical Review B, 79, 180502.
Eliashberg, G., 1960. Interactions between electrons and lattice vibrations in a superconductor, Sov. Phys.-JETP (Engl. Transl.);(United States), 11, 696.
Fujii, H. ve Sato, A., 2009. Superconductivity in SrPd2Ge2. Physical Review B, 79, 224522.
Ghebouli, M.A., Bouhemadou, A., Ghebouli, B., Fatmi, M. ve Bin-Omran, S., 2011. Prediction study of the elastic and thermodynamic properties of the newly discovered tetragonal SrPd2Ge2 phase. Solid State Communications, 151, 976-981.
Giannozzi, P., Baroni, S., Bonini, N., Calandra, M., Car, R., Cavazzoni, C., Ceresoli, D., Chiarotti, G.L., Cococcioni, M., Dabo, I., Dal Corso, A., De Gironcoli, S., Fabris, S., Fratesi, G., Gebauer, R., Gerstmann, U., Gougoussis, C., Kokalj, A., Lazzeri, M., Martin-Samos, L., 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.
Hirai, D., Takayama, T., Hashizume, D., Higashinaka, R., Yamamoto, A., Hiroko, A.K. ve Takagi, H., 2010. Superconductivity in 4d and 5d transition metal layered pnictides BaRh2P2, BaIr2P2 and SrIr2As2. Physica C:Superconductivity and Its Applications, 470, 296-S297.

Hirai, D., Takayama, T., Higashinaka, R., Aruga-Katori, H. ve Takagi, H., 2009. Superconductivity in Layered Pnictides BaRh2P2 and BaIr2P2. Journal of the Physical Society of Japan, 78, 023706.
Hirai, D., von Rohr, F.ve Cava, R., 2012. Emergence of superconductivity in BaNi2(Ge1− x Px)2 at a structural instability. Physical Review B, 86, 100505.
Hull, G.W., Wernick, J.H., Geballe, T.H., Waszczak, J.V. ve Bernardini, J.E., 1981. Superconductivity in the ternary intermetallics YbPd2Ge2, LaPd2Ge2, and LaPt2Ge2. Physical Review B, 24, 6715-6718.
Hung, T.L., Chen, I.A., Huang, C.H., Lin, C.Y., Chen, C.W., You, Y.B., Jian, S.T., Yang, M.C., Hsu, Y.Y., Ho, J.C., Chen, Y.Y. ve Ku, H.C., 2013. Low Temperature Heat Capacity of Layered Superconductors SrNi2Ge2 and SrPd2Ge2. Journal of Low Temperature Physics, 171, 148-155.
Jayalakshmi, D.S. ve Sundareswari, M., 2013. Effect of pressure on structural, electronic and bonding properties of CaTM2Pn2 (TM = Ni, Pd; Pn = P, As) compounds: A full potential computational study.-, Journal of Alloys and Compounds, 561, 268-275.
Jeevan, H., Hossain, Z., Kasinathan, D., Rosner, H., Geibel, C. ve Gegenwart, P., 2008. High-temperature superconductivity in Eu0.5K0.5Fe2As2. Physical Review B, 78, 092406.
Jeitschko, W., Glaum, R. ve Boonk, L., 1987. Superconducting LaRu2P2 and other alkaline earth and rare earth metal ruthenium and osmium phosphides and arsenides with ThCr2Si2 structure. Journal of Solid State Chemistry, 69, 93-100.
Keimes, V., Johrendt, D., Mewis, A., Huhnt, C. ve Schlabitz, W., 1997. About polymorphism of SrNi2P2 and crystal structure of BaNi2P2. Zeitschrift Fur Anorganische Und Allgemeine Chemie, 623, 1699-1704.
Kim, T.K., Yaresko, A.N., Zabolotnyy, V.B., Kordyuk, A.A., Evtushinsky, D.V., Sung, N.H., Cho, B.K., Samuely, T., Szabó, P., Rodrigo, J.G., Park, J.T., Inosov, D.S., Samuely, P., Büchner, B. ve Borisenko, S.V., 2012. Conventional superconductivity in SrPd2Ge2, Physical Review B, 85, 014520.
Kittel, C., 2014. Katı Hal Fiziğine Giriş, (çev: G. Önengüt, D. Önengüt), Palme Yayınları, ISBN 9780471415268, Ankara, 257s.
Kohn, W. ve Sham, L.J., 1965. Self-consistent equations including exchange and correlation effects. Physical Review, 140, A1133.
Liu, A.Y. ve Quong, A.A., 1996. Linear-response calculation of electron-phonon coupling parameters. Physical Review B, 53, R7575.
Lohken, A., Lux, C., Johrendt, D. ve Mewis, A., 2002. Crystal and electronic structures of AIr2P2 (A : Ca-Ba). Zeitschrift Fur Anorganische Und Allgemeine Chemie, 628, 1472-1476.
Miclea, C.F, Nicklas, M., Jeevan, H.S, Kasinathan, D., Hossain, Z., Rosner, H., Gegenwart, P., Geibel, C. ve Steglich, F., 2009. Evidence for a reentrant superconducting state in EuFe2As2 under pressure. Physical Review B, 79, 212509.
Migdal, A. 1958. Interaction between electrons and lattice vibrations in a normal metal, Sov. Phys. JETP, 7, 996-1001.
Mine, T., Yanagi, H., Kamiya, T., Kamihara, Y., Hirano, M. ve Hosono, H., 2008. Nickel-based phosphide superconductor with infinite-layer structure, BaNi2P2. Solid State Communications, 147, 111-113.
Moll, P.J.W., Kanter, J., McDonald, R.D., Balakirev, F., Blaha, P., Schwarz, K., Bukowski, Z., Zhigadlo, N.D., Katrych, S., Mattenberger, K., Karpinski, J. ve Batlogg, B., 2011. Quantum oscillations of the superconductor LaRu2P2: Comparable mass enhancement λ ≈ 1 in Ru and Fe phosphides, Physical Review B, 84, 224507
Monkhorst, H.J. ve Pack, J.D., 1976. Special points for Brillouin-zone integrations., Physical Review B, 13, 5188.
Murnaghan, F., 1944. The compressibility of media under extreme pressures. Proceedings of the National Academy of Sciences, 30, 244-247.
Nagarajan, R., Sampathkumaran, E.V., Gupta, L.C., Vijayaraghavan, R., Prabhawalkar, V., Bhaktdarshan ve Padalia, B.D., 1981. Mössbauer and x-ray absorption spectroscopic measurements on the new mixed-valence system EuNi2P2, Physics Letters A, 84, 275-277.
Nath, R., Singh, Y. ve Johnston, D., 2009. Magnetic, thermal, and transport properties of layered arsenides BaRu2As2 and SrRu2As2., Physical Review B, 79, 174513.
Perdew, J.P., Burke, K. ve Ernzerhof, M., 1996. Generalized gradient approximation made simple. Physical Review Letters, 77, 3865.
Rappe, A.M., Rabe, K.M., Kaxiras, E. ve Joannopoulos, J., 1990. Optimized pseudopotentials, Physical Review B, 41, 1227.
Razzoli, E., Kobayashi, M., Strocov, V.N., Delley, B., Bukowski, Z., Karpinski, J., Plumb, N.C., Radovic, M., Chang, J., Schmitt, T., Patthey, L., Mesot, J. ve Shi, M., 2012. Bulk Electronic Structure of Superconducting LaRu2P2 Single Crystals Measured by Soft-X-Ray Angle-Resolved Photoemission Spectroscopy. Physical Review Letters, 108, 257005.
Reehuis, M., Jeitschko, W., Möller, M.H. ve Brown, P.J., 1992. A Neutron diffraction study of the magnetic structure of EuCo2P2., Journal of Physics and Chemistry of Solids, 53, 687-690.
Ronning, F., Bauer, E.D., Park, T., Baek, S.H., Sakai, H. ve Thompson, J.D., 2009. Superconductivity and the effects of pressure and structure in single-crystalline SrNi2P2. Physical Review B, 79, 134507.
Ronning, F., Kurita, N., Bauer, E.D., Scott, B.L., Park, T., Klimczuk, T., Movshovich, R. ve Thompson, J.D., 2008. The first order phase transition and superconductivity in BaNi2As2 single crystals. Journal of Physics: Condensed Matter, 20, 342203.
Rotter, M., Tegel, M. ve Johrendt, D., 2008. Superconductivity at 38 K in the iron arsenide (Ba1-xKx)Fe2As2. Physical Review Letters, 101, 107006.
Sampathkumaran, E.V., Wortmann, G. ve Kaindl, G., 1986. Valence state of Eu in Eu0.05Y0.95Ni2P2 and Eu0.05Y0.95Pd2P2. Journal of Magnetism and Magnetic Materials, 54–57, 347-348.
Samuely, T., Szabó, P., Rodrigo, J.G., Sung, N.H., Cho, B.K. ve Samuely, P., 2013. Magnetic Pair Breaking in Superconducting SrPd2Ge2 Investigated by Scanning Tunnelling Spectroscopy. Journal of Superconductivity and Novel Magnetism, 26, 1199-1203.
Schaak, R.E. ve Cava, R.J., 2004. Boron substitution in ternary metal phosphide superconductors. Materials Research Bulletin, 39, 1231-1235.
Sefat, A.S., Jin, R., McGuire, M.A., Sales, B.C., Singh, D.J. ve Mandrus, D., 2008. Superconductivity at 22 K in Co-doped BaFe2As2 crystals. Physical Review Letters, 101, 117004.
Shan, L., Gong, J., Wang, Y.L., Shen, B., Hou, X., Ren, C., Li, C., Yang, H., Wen, H.H. ve Li, S., 2012. Evidence of a spin resonance mode in the iron-based superconductor Ba0.6K0.4Fe2As2 from scanning tunneling spectroscopy. Physical Review Letters, 108, 227002.
Shein, I. ve Ivanovskii, A., 2009a. Structural, electronic properties and intra-atomic bonding in new ThCr2Si2-like arsenides SrRu2As2, BaRu2As2, SrRh2As2 and BaRh2As2 from first principles calculations. Solid State Communications, 149, 1860-1865.
Shein, I. ve Ivanovskiĭ, A. 2010. Band structure of new layered arsenides SrRu2As2 and BaRu2As2, Physics of the Solid State, 52, 6-11.
Shein, I.R. ve Ivanovskii, A.L., 2009b. Electronic and structural properties of low-temperature superconductors and ternary pnictides ANi2Pn2 (A=Sr,Ba and Pn=P,As). Physical Review B, 79, 054510.
Shein, I.R. ve Ivanovskii, A.L., 2011. Electronic band structure and Fermi surface of new 3.7 K superconductor LiCu2P2 from first-principles calculations. Physica C: Superconductivity, 471, 226-228.
Shein, I.R., Skornyakov, S.L., Anisimov, V.I. ve Ivanovskii, A.L., 2014. Elastic and Electronic Properties of Superconducting CaPd2As2 and SrPd2As2 vs. Non-superconducting BaPd2As2. Journal of Superconductivity and Novel Magnetism, 27, 155-161.
Sung, N., Rhyee, J.S. ve Cho, B. 2011. Superconductivity and anomalous transport in SrPd2Ge2 single crystals. Physical Review B, 83, 094511.
Tomioka, Y., Ishida, S., Nakajima, M., Ito, T., Kito, H., Iyo, A., Eisaki, H. ve Uchida, S., 2009. Three-dimensional nature of normal and superconducting states in BaNi2P2 single crystals with the ThCr2Si2-type structure., Physical Review B, 79, 132506.
Torikachvili, M.S., Bud’ko, S.L., Ni, N.ve Canfield, P.C., 2008. Pressure induced superconductivity in CaFe2As2, Physical Review Letters, 101, 057006.
Tütüncü, H.M., Baǧcı, S., Srivastava, G.P. ve Akbulut, A., 2012. Electrons, phonons and superconductivity in rocksalt and tungsten–carbide phases of CrC. Journal of Physics: Condensed Matter, 24, 455704.
Tütüncü, H.M, Bağcı, S. ve Srivastava, G.P., 2010. Electronic structure, phonons, and electron-phonon interaction in Mo3Si. Physical Review B, 82, 214510.
Vanderbilt, D., 1990. Soft self-consistent pseudopotentials in a generalized eigenvalue formalism., Physical Review B, 41, 7892.
Wang, J.W., Chen, I.A., Hung, T.L., You, Y.B., Ku, H.C., Hsu, Y.Y., Ho, J.C. ve Chen, Y.Y., 2012. Superconductivity and structural variation of the electron-correlated layer systems Sr(Pd1-xTx)2Ge2 (T = Co, Ni, Rh; 0 ⩽ x ⩽ 1). Physical Review B, 85, 024538.
Weber, F., Rosenkranz, S., Pintschovius, L., Castellan, J.P., Osborn, R., Reichardt, W., Heid, R., Bohnen, K.P., Goremychkin, E.A., Kreyssig, A., Hradil, K. ve Abernathy, D.L., 2012. Electron-phonon coupling in the conventional superconductor YNi2B2C at high phonon energies studied by time-of-flight neutron spectroscopy. Physical Review Letters, 109, 057001.
Wurth, A., Johrendt, D., Mewis, A., Huhnt, C., Michels, G., Roepke, M. ve Schlabitz, W., 1997. About the effect of temperature, pressure, and substitution on the crystal structure of ARh2P2 (A = Ca, Sr, Eu, Ba). Zeitschrift Fur Anorganische Und Allgemeine Chemie, 623, 1418-1424.
Ying, J., Yan, Y., Liu, R., Wang, X., Wang, A., Zhang, M., Xiang, Z.ve Chen, X., 2010. Isotropic superconductivity in LaRu2P2 with the ThCr2Si2-type structure. Superconductor Science and Technology, 23, 115009.

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Primary Language

Turkish

Subjects

Engineering

Journal Section

Research Article

Authors

Ertuğrul Karaca ^*
0000-0003-4451-4989
Türkiye

Publication Date

July 15, 2019

Submission Date

December 21, 2018

Acceptance Date

April 29, 2019

Published in Issue

Year 2019 Volume: 9 Number: 3

DOI

https://doi.org/10.17714/gumusfenbil.500656

IZ

https://izlik.org/JA43AP99US

APA

Karaca, E. (2019). BaRu2As2 Malzemesinin Fiziksel Özelliklerinin Yoğunluk Fonksiyonel Teorisi Kullanılarak İncelenmesi. Gümüşhane Üniversitesi Fen Bilimleri Dergisi, 9(3), 505-514. https://doi.org/10.17714/gumusfenbil.500656

AMA

1.Karaca E. BaRu2As2 Malzemesinin Fiziksel Özelliklerinin Yoğunluk Fonksiyonel Teorisi Kullanılarak İncelenmesi. Gümüşhane Üniversitesi Fen Bilimleri Dergisi. 2019;9(3):505-514. doi:10.17714/gumusfenbil.500656

Chicago

Karaca, Ertuğrul. 2019. “BaRu2As2 Malzemesinin Fiziksel Özelliklerinin Yoğunluk Fonksiyonel Teorisi Kullanılarak İncelenmesi”. Gümüşhane Üniversitesi Fen Bilimleri Dergisi 9 (3): 505-14. https://doi.org/10.17714/gumusfenbil.500656.

EndNote

Karaca E (July 1, 2019) BaRu2As2 Malzemesinin Fiziksel Özelliklerinin Yoğunluk Fonksiyonel Teorisi Kullanılarak İncelenmesi. Gümüşhane Üniversitesi Fen Bilimleri Dergisi 9 3 505–514.

IEEE

[1]E. Karaca, “BaRu2As2 Malzemesinin Fiziksel Özelliklerinin Yoğunluk Fonksiyonel Teorisi Kullanılarak İncelenmesi”, Gümüşhane Üniversitesi Fen Bilimleri Dergisi, vol. 9, no. 3, pp. 505–514, July 2019, doi: 10.17714/gumusfenbil.500656.

ISNAD

Karaca, Ertuğrul. “BaRu2As2 Malzemesinin Fiziksel Özelliklerinin Yoğunluk Fonksiyonel Teorisi Kullanılarak İncelenmesi”. Gümüşhane Üniversitesi Fen Bilimleri Dergisi 9/3 (July 1, 2019): 505-514. https://doi.org/10.17714/gumusfenbil.500656.

JAMA

1.Karaca E. BaRu2As2 Malzemesinin Fiziksel Özelliklerinin Yoğunluk Fonksiyonel Teorisi Kullanılarak İncelenmesi. Gümüşhane Üniversitesi Fen Bilimleri Dergisi. 2019;9:505–514.

MLA

Karaca, Ertuğrul. “BaRu2As2 Malzemesinin Fiziksel Özelliklerinin Yoğunluk Fonksiyonel Teorisi Kullanılarak İncelenmesi”. Gümüşhane Üniversitesi Fen Bilimleri Dergisi, vol. 9, no. 3, July 2019, pp. 505-14, doi:10.17714/gumusfenbil.500656.

Vancouver

1.Ertuğrul Karaca. BaRu2As2 Malzemesinin Fiziksel Özelliklerinin Yoğunluk Fonksiyonel Teorisi Kullanılarak İncelenmesi. Gümüşhane Üniversitesi Fen Bilimleri Dergisi. 2019 Jul. 1;9(3):505-14. doi:10.17714/gumusfenbil.500656

e-ISSN: 2146-538X Publication Model: Continuous Publication Citation Indexes: TR Dizin , SCOPUS

BaRu2As2 Malzemesinin Fiziksel Özelliklerinin Yoğunluk Fonksiyonel Teorisi Kullanılarak İncelenmesi

BaRu2As2 Malzemesinin Fiziksel Özelliklerinin Yoğunluk Fonksiyonel Teorisi Kullanılarak İncelenmesi

Abstract

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Investigation of Physical Properties of the BaRu2As2 by Using Density Functional Theory

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