Araştırma Makalesi
BibTex RIS Kaynak Göster
Yıl 2018, Cilt: 18 Sayı: 2, 434 - 440, 31.08.2018

Öz

Kaynakça

  • Anderson, O. L., 1963. A simplified method for calculating the debye temperature from elastic constants. Journal of Physics Chemistry of Solids, 24 (7), 909-917.
  • Bannikov, V. V., Shein, I. R. and Ivanovskii, A. L., 2007. Electronic structure, chemical bonding and elastic properties of the first thorium-containing nitride perovskite TaThN3. Physica status solidi (rrl), 1 (3), 89-91.
  • Beckstein, O., Klepeis, J. E., Hart, G. L. W. and Pankratov, O., 2001. First-principles elastic constants and electronic structure of α-Pt2Si and PtSi. Physical Review B, 63, 134112.
  • Chung, D. H. and Buessem, W. R., 1968. Anisotropy in Single-Crystal Refractory Compounds. Volume 1, Vahldiek, F. W., Mersol, S. A. (eds), Plenum, New York, p 217.
  • Cox, D. E., Shapiro, S. M., Cowley, R .A., Eibschütz, M. and Guggenheim H. J., 1979. Magnetic and structural phase transitions in BaMnF4. Physical Review B, 19 (11), 5754-5772.
  • Ederer, E. and Spaldin, N. A., 2006. Origin of ferroelectricity in the multiferroic barium fluorides BaMF4: A first principles study. Physical Review B, 74, 024102
  • . Feldmann, C., Roming, M. and Trampert, K., 2006.Polyol‐Mediated Synthesis of Nanoscale CaF2 and CaF2:Ce,Tb. Small, 2 (11), 1248-1250.
  • Gao, P., Xie, Y. and Li, Z., 2006. Controlling the Size of BaF2 Nanocubes from 1000 to 10 nm. European Journal Inorganic Chemistry, 2006 (16), 3261-3265.
  • Goldberg, V., Pacheco, D., Moncorge, R. and Di Bartolo, B., 1979. Luminescence characteristics of BaMnF4 and KMnF3. Journal of Luminescence, 18-19, 143-146.
  • Gonze, X., Beuken, J. M. and Caracas R., 2002. First-principles computation of material properties: the ABINIT software project. Computational Materials Science, 25(3), 478–492
  • Hill, R., 1952. The Elastic Behavior of a Crystalline Aggregate. Proceedings of the Physical Society, Section A, 65 (5), 349-354.
  • Hohenberg, P. and Kohn, W., 1964. Inhomogeneous Electron Gas. Physical Review Journals, 136 (3B), B864. Holmes, L.,Eibschütz, M. andGuggenheim, H. J., 1969. Spin-floptransition in BaMnF4. Solid State Communications, 7 (14), 973-976.
  • Johnston, I., Keeler, G., Rollins, R. W., Spicklemire, S., 1996. Solids State Physics Simulations: The Consortium for Upper Level Physics Software. John Wiley, New York. Keve, E. T., Abrahams, S. C. And Bernstein, J. L., 1969.Crystal Structure of Pyroelectric Paramagnetic Barium Manganese Fluoride, BaMnF4. The Journal of Chemical Physics, 51, 4978-4933.
  • Koc, H., Mamedov, A. M., Deligoz, E. and Ozisik, H., 2012b. First principles prediction of the elastic, electronic, and optical properties of Sb2S3 and Sb2Se3 compounds. Solid State Science, 14 (8), 1211-1220.
  • Koc, H., Yildirim, A., Tetik, E. and Deligoz, E., 2012a. Ab initio calculation of the structural, elastic, electronic, and linear optical properties of ZrPtSi and TiPtSi ternary compounds. Computational Materials Science, 62, 235-242.
  • Mao, Y., Zhang, F. and Wong, S. S., 2006. Ambient Template‐Directed Synthesis of Single‐Crystalline Alkaline‐Earth Metal Fluoride Nanowires. Advanced Materials, 18(14), 1895-1899.
  • Monkhorst H. J. and Pack, J. D., 1976. Special points for Brillouin-zone integrations. Physical Review B, 13 (12), 5188-5192.
  • Page, Y. L. and Saxe, P., 2001.Symmetry-general least-squares extraction of elastic coefficients from abinitio total energy calculations. Physical Review B, 63, 174103.
  • Perdew, J. P., Burke, K. and Ernzerhof M., 1996. Generalized Gradient Approximation Made Simple. Physical Review Letters, 77 (18), 3865-3868.
  • Posse, J. M., Friese, K. and Grzechnik, A., 2011. Structural stability of BaMF4 (M = Mg, Znand Mn) at high pressures. Journal of Physics: Condensed Matter, 23 (21),215401-13.
  • Pugh, S. F., 1954. XCII. Relations between the elastic moduli and the plastic properties of polycrystalline pure metals. The London, Edinburg and Dublin Philosophical Magazineand Journal, 45, 823-843.
  • Quan, Z., W., Yang, D., Yang, P., Zhang, X., Lian, H., Liu, X. and Lin, J., 2008. Uniform Colloidal Alkaline Earth Metal Fluoride Nanocrystals: Nonhydrolytic Synthesis and Luminescence Properties. Inorganic Chemistry, 47 (20), 9509-9517.
  • Régis, M., Candille, M. and St-Gregoire, P., 1980. Optical study of the structural phase transition of BaMnF4. Journal de Physique Lettres, 41 (17), L423-L425.
  • Reuss, A., 1929. Berechnung der Fließgrenze von Mischkristallen auf Grund der Plastizitatsbedingung für Einkristalle. Zeitschrift für Angewandte Mathematik und Mechanik, 9 (1), 49-58.
  • Samara, G. A. And Richards, P. M., 1976. Low-Temperature dielectric properties and phase transition in BaMnF4. Physical Review B, 14, 5073-5079.
  • Schreiber, E., Anderson, O. L., Soga, N., 1973. Elastic Constants and Their Measurements. McGraw-Hill, New York. Scott, J. F., 1979. Phase transitions in BaMnF4. Reports on Progress Physics. 42 (6), 1055-1084.
  • Shein, I. R. and Ivanovskii, A. L., 2008. Elastic properties of mono- and polycrystalline hexagonal AlB2-like diborides of s, p and d metals from first-principles calculations. Journal of Physics Condensed Matter, 20 (41), 415218.1-9.
  • Voight, W., 1928. Lehrbuch der kristallphysik (mitausschluss der kristalloptik). Leipzig Berlin, Teubner B., G., p. 962
  • Wallace, D. C., 1972. Thermodynamics of Crystals. John Wiley and Sons Ltd. chichester, New York. Chap. 1, where finite Lagrangian strains h i j are discussed. In the case of infinitesimal strains these reduce to our e i j of classical elasticity theory.
  • Wang, W-S., Zhen, L., Xu, C-Y., Chen, J-Z. and Shao, W-Z., 2009. Aqueous Solution Synthesis of CaF2 Hollow Microspheres via the Ostwald Ripening Process at Room Temperature. ACS Applied Materials Interfaces, 1 (4), 780-788.
  • Yoshimura, M. and Hidaka, M., 2005. Cooperative Displacements of Ba2+ Ions in the Incommensurate Structural Phase of Piezoelectric Layer Compound BaMnF4. Journal of thePhysical Society of Japan, 74, 1181-1189.
  • Zhou, S., Weng, Y., Wu, Z., Wang, J., Wu, L., Ni, Z., Xu, Q. and Dong, S., 2016. Strong room-temperature blue-violet photoluminescence of multiferroic BaMnF4. Physical Chemistry Chemical Physics, 18 (3), 2054-2058.

Multiferroik BaMnF4 Bileşiğin Yapısal, Mekanik ve Elektronik Özelliklerinin İncelenmesi: Temel Prensip Yöntemi

Yıl 2018, Cilt: 18 Sayı: 2, 434 - 440, 31.08.2018

Öz

Multiferroik BaMnF4 bileşiğin yapısal, mekanik ve elektronik özellikleri spin polarize genelleştirilmiş gradyent yaklaşımı (GGA) altında yoğunluk fonksiyoneli teorisi (DFT) kullanılarak incelendi. Hesaplanan örgü parametreleri mevcut deneysel ve teorik değerler ile uyum içindedir. BaMnF4 bileşiğin spin up (spin yukarı) ve spin down (spin aşağı) için hesaplanan Eg (yasak enerji aralığı) değeri sırasıyla 1.94 eV ve 6.3 eV dir. BaMnF4 bileşiği her iki spin için indirekt bant aralığına sahiptir. Elektronik bant yapısına karşılık gelen toplam ve parçalı durum yoğunlukları hesaplandı ve yorumlandı. Elastik sabitleri, bulk modülü, shear modülü, Young modülü, Poisson oranı, anizotopi değerleri, ortamdaki ses hızları ve Debye sıcaklığı gibi bazı temel fiziksel parametreleri hesaplandı ve yorumlandı.

Kaynakça

  • Anderson, O. L., 1963. A simplified method for calculating the debye temperature from elastic constants. Journal of Physics Chemistry of Solids, 24 (7), 909-917.
  • Bannikov, V. V., Shein, I. R. and Ivanovskii, A. L., 2007. Electronic structure, chemical bonding and elastic properties of the first thorium-containing nitride perovskite TaThN3. Physica status solidi (rrl), 1 (3), 89-91.
  • Beckstein, O., Klepeis, J. E., Hart, G. L. W. and Pankratov, O., 2001. First-principles elastic constants and electronic structure of α-Pt2Si and PtSi. Physical Review B, 63, 134112.
  • Chung, D. H. and Buessem, W. R., 1968. Anisotropy in Single-Crystal Refractory Compounds. Volume 1, Vahldiek, F. W., Mersol, S. A. (eds), Plenum, New York, p 217.
  • Cox, D. E., Shapiro, S. M., Cowley, R .A., Eibschütz, M. and Guggenheim H. J., 1979. Magnetic and structural phase transitions in BaMnF4. Physical Review B, 19 (11), 5754-5772.
  • Ederer, E. and Spaldin, N. A., 2006. Origin of ferroelectricity in the multiferroic barium fluorides BaMF4: A first principles study. Physical Review B, 74, 024102
  • . Feldmann, C., Roming, M. and Trampert, K., 2006.Polyol‐Mediated Synthesis of Nanoscale CaF2 and CaF2:Ce,Tb. Small, 2 (11), 1248-1250.
  • Gao, P., Xie, Y. and Li, Z., 2006. Controlling the Size of BaF2 Nanocubes from 1000 to 10 nm. European Journal Inorganic Chemistry, 2006 (16), 3261-3265.
  • Goldberg, V., Pacheco, D., Moncorge, R. and Di Bartolo, B., 1979. Luminescence characteristics of BaMnF4 and KMnF3. Journal of Luminescence, 18-19, 143-146.
  • Gonze, X., Beuken, J. M. and Caracas R., 2002. First-principles computation of material properties: the ABINIT software project. Computational Materials Science, 25(3), 478–492
  • Hill, R., 1952. The Elastic Behavior of a Crystalline Aggregate. Proceedings of the Physical Society, Section A, 65 (5), 349-354.
  • Hohenberg, P. and Kohn, W., 1964. Inhomogeneous Electron Gas. Physical Review Journals, 136 (3B), B864. Holmes, L.,Eibschütz, M. andGuggenheim, H. J., 1969. Spin-floptransition in BaMnF4. Solid State Communications, 7 (14), 973-976.
  • Johnston, I., Keeler, G., Rollins, R. W., Spicklemire, S., 1996. Solids State Physics Simulations: The Consortium for Upper Level Physics Software. John Wiley, New York. Keve, E. T., Abrahams, S. C. And Bernstein, J. L., 1969.Crystal Structure of Pyroelectric Paramagnetic Barium Manganese Fluoride, BaMnF4. The Journal of Chemical Physics, 51, 4978-4933.
  • Koc, H., Mamedov, A. M., Deligoz, E. and Ozisik, H., 2012b. First principles prediction of the elastic, electronic, and optical properties of Sb2S3 and Sb2Se3 compounds. Solid State Science, 14 (8), 1211-1220.
  • Koc, H., Yildirim, A., Tetik, E. and Deligoz, E., 2012a. Ab initio calculation of the structural, elastic, electronic, and linear optical properties of ZrPtSi and TiPtSi ternary compounds. Computational Materials Science, 62, 235-242.
  • Mao, Y., Zhang, F. and Wong, S. S., 2006. Ambient Template‐Directed Synthesis of Single‐Crystalline Alkaline‐Earth Metal Fluoride Nanowires. Advanced Materials, 18(14), 1895-1899.
  • Monkhorst H. J. and Pack, J. D., 1976. Special points for Brillouin-zone integrations. Physical Review B, 13 (12), 5188-5192.
  • Page, Y. L. and Saxe, P., 2001.Symmetry-general least-squares extraction of elastic coefficients from abinitio total energy calculations. Physical Review B, 63, 174103.
  • Perdew, J. P., Burke, K. and Ernzerhof M., 1996. Generalized Gradient Approximation Made Simple. Physical Review Letters, 77 (18), 3865-3868.
  • Posse, J. M., Friese, K. and Grzechnik, A., 2011. Structural stability of BaMF4 (M = Mg, Znand Mn) at high pressures. Journal of Physics: Condensed Matter, 23 (21),215401-13.
  • Pugh, S. F., 1954. XCII. Relations between the elastic moduli and the plastic properties of polycrystalline pure metals. The London, Edinburg and Dublin Philosophical Magazineand Journal, 45, 823-843.
  • Quan, Z., W., Yang, D., Yang, P., Zhang, X., Lian, H., Liu, X. and Lin, J., 2008. Uniform Colloidal Alkaline Earth Metal Fluoride Nanocrystals: Nonhydrolytic Synthesis and Luminescence Properties. Inorganic Chemistry, 47 (20), 9509-9517.
  • Régis, M., Candille, M. and St-Gregoire, P., 1980. Optical study of the structural phase transition of BaMnF4. Journal de Physique Lettres, 41 (17), L423-L425.
  • Reuss, A., 1929. Berechnung der Fließgrenze von Mischkristallen auf Grund der Plastizitatsbedingung für Einkristalle. Zeitschrift für Angewandte Mathematik und Mechanik, 9 (1), 49-58.
  • Samara, G. A. And Richards, P. M., 1976. Low-Temperature dielectric properties and phase transition in BaMnF4. Physical Review B, 14, 5073-5079.
  • Schreiber, E., Anderson, O. L., Soga, N., 1973. Elastic Constants and Their Measurements. McGraw-Hill, New York. Scott, J. F., 1979. Phase transitions in BaMnF4. Reports on Progress Physics. 42 (6), 1055-1084.
  • Shein, I. R. and Ivanovskii, A. L., 2008. Elastic properties of mono- and polycrystalline hexagonal AlB2-like diborides of s, p and d metals from first-principles calculations. Journal of Physics Condensed Matter, 20 (41), 415218.1-9.
  • Voight, W., 1928. Lehrbuch der kristallphysik (mitausschluss der kristalloptik). Leipzig Berlin, Teubner B., G., p. 962
  • Wallace, D. C., 1972. Thermodynamics of Crystals. John Wiley and Sons Ltd. chichester, New York. Chap. 1, where finite Lagrangian strains h i j are discussed. In the case of infinitesimal strains these reduce to our e i j of classical elasticity theory.
  • Wang, W-S., Zhen, L., Xu, C-Y., Chen, J-Z. and Shao, W-Z., 2009. Aqueous Solution Synthesis of CaF2 Hollow Microspheres via the Ostwald Ripening Process at Room Temperature. ACS Applied Materials Interfaces, 1 (4), 780-788.
  • Yoshimura, M. and Hidaka, M., 2005. Cooperative Displacements of Ba2+ Ions in the Incommensurate Structural Phase of Piezoelectric Layer Compound BaMnF4. Journal of thePhysical Society of Japan, 74, 1181-1189.
  • Zhou, S., Weng, Y., Wu, Z., Wang, J., Wu, L., Ni, Z., Xu, Q. and Dong, S., 2016. Strong room-temperature blue-violet photoluminescence of multiferroic BaMnF4. Physical Chemistry Chemical Physics, 18 (3), 2054-2058.
Toplam 32 adet kaynakça vardır.

Ayrıntılar

Birincil Dil Türkçe
Bölüm Makaleler
Yazarlar

Selami Palaz Bu kişi benim

Yayımlanma Tarihi 31 Ağustos 2018
Gönderilme Tarihi 29 Ocak 2018
Yayımlandığı Sayı Yıl 2018 Cilt: 18 Sayı: 2

Kaynak Göster

APA Palaz, S. (2018). Multiferroik BaMnF4 Bileşiğin Yapısal, Mekanik ve Elektronik Özelliklerinin İncelenmesi: Temel Prensip Yöntemi. Afyon Kocatepe Üniversitesi Fen Ve Mühendislik Bilimleri Dergisi, 18(2), 434-440.
AMA Palaz S. Multiferroik BaMnF4 Bileşiğin Yapısal, Mekanik ve Elektronik Özelliklerinin İncelenmesi: Temel Prensip Yöntemi. Afyon Kocatepe Üniversitesi Fen Ve Mühendislik Bilimleri Dergisi. Ağustos 2018;18(2):434-440.
Chicago Palaz, Selami. “Multiferroik BaMnF4 Bileşiğin Yapısal, Mekanik Ve Elektronik Özelliklerinin İncelenmesi: Temel Prensip Yöntemi”. Afyon Kocatepe Üniversitesi Fen Ve Mühendislik Bilimleri Dergisi 18, sy. 2 (Ağustos 2018): 434-40.
EndNote Palaz S (01 Ağustos 2018) Multiferroik BaMnF4 Bileşiğin Yapısal, Mekanik ve Elektronik Özelliklerinin İncelenmesi: Temel Prensip Yöntemi. Afyon Kocatepe Üniversitesi Fen Ve Mühendislik Bilimleri Dergisi 18 2 434–440.
IEEE S. Palaz, “Multiferroik BaMnF4 Bileşiğin Yapısal, Mekanik ve Elektronik Özelliklerinin İncelenmesi: Temel Prensip Yöntemi”, Afyon Kocatepe Üniversitesi Fen Ve Mühendislik Bilimleri Dergisi, c. 18, sy. 2, ss. 434–440, 2018.
ISNAD Palaz, Selami. “Multiferroik BaMnF4 Bileşiğin Yapısal, Mekanik Ve Elektronik Özelliklerinin İncelenmesi: Temel Prensip Yöntemi”. Afyon Kocatepe Üniversitesi Fen Ve Mühendislik Bilimleri Dergisi 18/2 (Ağustos 2018), 434-440.
JAMA Palaz S. Multiferroik BaMnF4 Bileşiğin Yapısal, Mekanik ve Elektronik Özelliklerinin İncelenmesi: Temel Prensip Yöntemi. Afyon Kocatepe Üniversitesi Fen Ve Mühendislik Bilimleri Dergisi. 2018;18:434–440.
MLA Palaz, Selami. “Multiferroik BaMnF4 Bileşiğin Yapısal, Mekanik Ve Elektronik Özelliklerinin İncelenmesi: Temel Prensip Yöntemi”. Afyon Kocatepe Üniversitesi Fen Ve Mühendislik Bilimleri Dergisi, c. 18, sy. 2, 2018, ss. 434-40.
Vancouver Palaz S. Multiferroik BaMnF4 Bileşiğin Yapısal, Mekanik ve Elektronik Özelliklerinin İncelenmesi: Temel Prensip Yöntemi. Afyon Kocatepe Üniversitesi Fen Ve Mühendislik Bilimleri Dergisi. 2018;18(2):434-40.