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Journal articles on the topic 'Structural and electronic properties'

Author: Grafiati

Published: 4 June 2021

Last updated: 8 June 2024

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1

Sarkar, Bimal Kumar. "Ab-Initio Calculations of Structural, Electronic, and Optical Properties of Cd1–xMnxTeAb-Initio Calculations of Structural, Electronic, and Optical Properties of Cd1–xMnxTe." International Journal of Applied Physics and Mathematics 4, no. 3 (2014): 176–79. http://dx.doi.org/10.7763/ijapm.2014.v4.278.

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2

Mohsin Al-Oujani, Musa Kadhim. "Structural and Electronic Properties of Donor-Acceptor Molecular System: Dft Calculations." Indian Journal of Applied Research 3, no. 10 (October 1, 2011): 1–3. http://dx.doi.org/10.15373/2249555x/oct2013/126.

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3

Yu, Rici, and Pui K. Lam. "Electronic and structural properties ofMgH2." Physical Review B 37, no. 15 (May 15, 1988): 8730–37. http://dx.doi.org/10.1103/physrevb.37.8730.

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4

Glassford, Keith M., and James R. Chelikowsky. "Electronic and structural properties ofRuO2." Physical Review B 47, no. 4 (January 15, 1993): 1732–41. http://dx.doi.org/10.1103/physrevb.47.1732.

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5

Rocha, Leonardo A., Marco A. Schiavon, Clebio S. Nascimento, Luciana Guimarães, Márcio S. Góes, Ana M. Pires, Carlos O. Paiva-Santos, et al. "Sr2CeO4: Electronic and structural properties." Journal of Alloys and Compounds 608 (September 2014): 73–78. http://dx.doi.org/10.1016/j.jallcom.2014.04.091.

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6

Singh, David J., and Warren E. Pickett. "Electronic and structural properties ofLa3Ni2B2N3." Physical Review B 51, no. 13 (April 1, 1995): 8668–71. http://dx.doi.org/10.1103/physrevb.51.8668.

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7

Fahy, S., and D. R. Hamann. "Electronic and structural properties ofCaSi2." Physical Review B 41, no. 11 (April 15, 1990): 7587–92. http://dx.doi.org/10.1103/physrevb.41.7587.

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8

Troullier, N., and José Luís Martins. "Structural and electronic properties ofC60." Physical Review B 46, no. 3 (July 15, 1992): 1754–65. http://dx.doi.org/10.1103/physrevb.46.1754.

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9

Martins, José Luís, and N. Troullier. "Structural and electronic properties ofKnC60." Physical Review B 46, no. 3 (July 15, 1992): 1766–72. http://dx.doi.org/10.1103/physrevb.46.1766.

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10

Ojo, Oluwagbemiga P., Winnie Wong-Ng, Tieyan Chang, Yu-Sheng Chen, and George S. Nolas. "Structural and Electronic Properties of Cu3InSe4." Crystals 12, no. 9 (September 17, 2022): 1310. http://dx.doi.org/10.3390/cryst12091310.

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Single crystals of a new ternary chalcogenide Cu3InSe4 were obtained by induction melting, allowing for a complete investigation of the crystal structure by employing high-resolution single-crystal synchrotron X-ray diffraction. Cu3InSe4 crystallizes in a cubic structure, space group P4¯3m, with lattice constant 5.7504(2) Å and a density of 5.426 g/cm3. There are three unique crystallographic sites in the unit cell, with each cation bonded to four Se atoms in a tetrahedral geometry. Electron localization function calculations were employed in investigating the chemical bonding nature and first-principle electronic structure calculations are also presented. The results are discussed in light of the ongoing interest in exploring the structural and electronic properties of new chalcogenide materials.

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11

Zhang, Xiaodong, and D. A. Drabold. "Structural and electronic properties of glassyGeSe2surfaces." Physical Review B 62, no. 23 (December 15, 2000): 15695–701. http://dx.doi.org/10.1103/physrevb.62.15695.

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12

Islam, Mazharul M., Volodymyr V. Maslyuk, Thomas Bredow, and Christian Minot. "Structural and Electronic Properties of Li2B4O7." Journal of Physical Chemistry B 109, no. 28 (July 2005): 13597–604. http://dx.doi.org/10.1021/jp044715q.

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13

Peressi, M., and A. Baldereschi. "Structural and electronic properties of Ga2Se3." Journal of Applied Physics 83, no. 6 (March 15, 1998): 3092–95. http://dx.doi.org/10.1063/1.367066.

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14

Niles, J. C., and X. Q. Wang. "Structural and electronic properties of C78isomers." Journal of Chemical Physics 103, no. 16 (October 22, 1995): 7040–47. http://dx.doi.org/10.1063/1.470331.

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15

Achour, H., S. Louhibi, B. Amrani, A. Tebboune, and N. Sekkal. "Structural and electronic properties of GaAsBi." Superlattices and Microstructures 44, no. 2 (August 2008): 223–29. http://dx.doi.org/10.1016/j.spmi.2008.05.004.

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16

Enyashin, A. N., and A. L. Ivanovskii. "Fluorographynes: Stability, structural and electronic properties." Superlattices and Microstructures 55 (March 2013): 75–82. http://dx.doi.org/10.1016/j.spmi.2012.11.022.

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17

Christie, Diane M., and James R. Chelikowsky. "Electronic and structural properties of GaAsO4." Journal of Physics and Chemistry of Solids 59, no. 5 (May 1998): 617–24. http://dx.doi.org/10.1016/s0022-3697(97)00239-4.

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18

Diviš, M., P. Čermák, and P. Javorský. "Structural and electronic properties of YPd5Al2." Physica B: Condensed Matter 407, no. 2 (January 2012): 276–79. http://dx.doi.org/10.1016/j.physb.2011.10.048.

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19

Majtyka-Piłat, Anna, Dariusz Chrobak, Roman Nowak, Marcin Wojtyniak, Mateusz Dulski, Joachim Kusz, and Józef Deniszczyk. "Structural and Electronic Properties of Qatranaite." Advances in Materials Science and Engineering 2019 (April 22, 2019): 1–6. http://dx.doi.org/10.1155/2019/4031823.

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The present work addresses the atomic structure and electronic properties of a recently discovered mineral qatranaite (CaZn2(OH)6·2H2O). The present study was performed theoretically by means of density functional theory- (DFT-) based calculations within the frame of local density approximation (LDA) and general gradient approximation (GGA). To determine the energy band gap width, we carried out the ultraviolet-visible spectroscopy (UV-Vis) measurements. The structure relaxation performed with use of LDA and GGA provides results matching the experimentally determined crystal parameters. Interestingly, in contrast to existing interpretation of experimental data, our DFT calculations revealed energy gap of direct characteristics. Accordingly, our UV-Vis experiments yield the band gap width of 3.9 eV.

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20

Martins, José Luís. "Electronic and structural properties of LiBeH3." Physical Review B 38, no. 17 (December 15, 1988): 12776–79. http://dx.doi.org/10.1103/physrevb.38.12776.

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21

Liu, Amy Y., Renata M. Wentzcovitch, and Marvin L. Cohen. "Structural and electronic properties of WC." Physical Review B 38, no. 14 (November 15, 1988): 9483–89. http://dx.doi.org/10.1103/physrevb.38.9483.

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22

Ortiz-Diaz, O., M. Jairo Arbey Rodríguez, F. Fajardo, D. A. Landínez Téllez, and J. Roa-Rojas. "Electronic and structural properties of Sr2YSbO6." Physica B: Condensed Matter 398, no. 2 (September 2007): 248–51. http://dx.doi.org/10.1016/j.physb.2007.04.077.

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23

Erkoç, S., F. Erkoç, and L. Türker. "Structural and electronic properties of perchlorocoronene." Journal of Molecular Structure: THEOCHEM 535, no. 1-3 (January 2001): 159–64. http://dx.doi.org/10.1016/s0166-1280(00)00590-x.

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24

Erkoç, Ş. "Structural and electronic properties of MTA." Journal of Molecular Structure: THEOCHEM 542, no. 1-3 (June 2001): 95–99. http://dx.doi.org/10.1016/s0166-1280(00)00819-8.

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25

Erkoç, Şakir. "Structural and electronic properties of rubreneperoxides." Journal of Molecular Structure: THEOCHEM 578, no. 1-3 (February 2002): 99–101. http://dx.doi.org/10.1016/s0166-1280(01)00701-1.

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26

Akbarzadeh, H., M. Dadsetani, and M. Mehrani. "Electronic and structural properties of BaTe." Computational Materials Science 17, no. 1 (January 2000): 81–87. http://dx.doi.org/10.1016/s0927-0256(99)00091-9.

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27

Ghezali, Mohamed, Bouhalouane Amrani, Youcef Cherchab, and Nadir Sekkal. "Structural and electronic properties of LaN." Materials Chemistry and Physics 112, no. 3 (December 2008): 774–78. http://dx.doi.org/10.1016/j.matchemphys.2008.06.031.

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28

Erkoç, Şakir. "Structural and electronic properties of ‘benzorods’." Journal of Molecular Structure: THEOCHEM 639, no. 1-3 (November 2003): 157–66. http://dx.doi.org/10.1016/j.theochem.2003.08.012.

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29

de Vasconcelos, Fabrício Morais, Antonio Gomes Souza Filho, Vincent Meunier, and Eduardo Costa Girão. "Electronic and structural properties of tetragraphenes." Carbon 167 (October 2020): 403–13. http://dx.doi.org/10.1016/j.carbon.2020.05.030.

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30

Gui, Hong, Xin Li, Wenxing Lv, Zhenjie Zhao, and Wenhui Xie. "Structural and Electronic Properties of Sr2CoO2Cl2." Journal of Electronic Materials 45, no. 10 (June 15, 2016): 4843–46. http://dx.doi.org/10.1007/s11664-016-4707-y.

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31

Miura, Kaoru, Makoto Kubota, Masaki Azuma, and Hiroshi Funakubo. "Electronic and Structural Properties of BiZn0.5Ti0.5O3." Japanese Journal of Applied Physics 48, no. 9 (September 24, 2009): 09KF05. http://dx.doi.org/10.1143/jjap.48.09kf05.

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32

Gueorguiev, G. K., and J. M. Pacheco. "Structural and electronic properties of C36." Journal of Chemical Physics 114, no. 14 (April 8, 2001): 6068–71. http://dx.doi.org/10.1063/1.1355985.

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33

Agrawal, Bal K., and Savitri Agrawal. "Structural, dynamical, and electronic properties ofCaCuO2." Physical Review B 48, no. 9 (September 1, 1993): 6451–55. http://dx.doi.org/10.1103/physrevb.48.6451.

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34

Sawada, Hideaki, Atsushi Nogami, Tooru Matsumiya, and Tamio Oguchi. "Structural, electronic, and magnetic properties ofFe16N2." Physical Review B 50, no. 14 (October 1, 1994): 10004–8. http://dx.doi.org/10.1103/physrevb.50.10004.

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35

Springborg, Michael. "Structural and electronic properties of Xe." Journal of Physics: Condensed Matter 12, no. 48 (November 22, 2000): 9869–83. http://dx.doi.org/10.1088/0953-8984/12/48/305.

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36

Gülseven Sıdır, Y., İ. Sıdır, and F. Demiray. "Structural and electronic properties of heptachlor." Journal of Structural Chemistry 56, no. 7 (December 2015): 1275–89. http://dx.doi.org/10.1134/s0022476615070070.

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37

Islam, M. S., and C. R. A. Catlow. "Structural and electronic properties of NiMn2O4." Journal of Physics and Chemistry of Solids 49, no. 2 (January 1988): 119–23. http://dx.doi.org/10.1016/0022-3697(88)90040-6.

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38

Andreoni, Wanda, François Gygi, and Michele Parrinello. "Structural and electronic properties of C70." Chemical Physics Letters 189, no. 3 (February 1992): 241–44. http://dx.doi.org/10.1016/0009-2614(92)85132-t.

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39

Shahidi, A. Vahid, I. Shih, T. Araki, and C. H. Champness. "Structural and electronic properties of CuInSe2." Journal of Electronic Materials 14, no. 3 (May 1985): 297–310. http://dx.doi.org/10.1007/bf02661224.

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40

Akgul, Funda Aksoy, Cebrail Gumus, Ali O. Er, Ashraf H. Farha, Guvenc Akgul, Yuksel Ufuktepe, and Zhi Liu. "Structural and electronic properties of SnO2." Journal of Alloys and Compounds 579 (December 2013): 50–56. http://dx.doi.org/10.1016/j.jallcom.2013.05.057.

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41

Samarakoon, Duminda K., Zhifan Chen, Chantel Nicolas, and Xiao-Qian Wang. "Structural and Electronic Properties of Fluorographene." Small 7, no. 7 (February 22, 2011): 965–69. http://dx.doi.org/10.1002/smll.201002058.

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42

Abdullah, Muhamad Hamad, Matin Sedighi, and Mazin Sherzad Othman. "First principle structural and electronic properties of Sr3Sb2 compound of the cubic Phase." Journal of Zankoy Sulaimani - Part A 17, no. 4 (June 25, 2015): 219–26. http://dx.doi.org/10.17656/jzs.10439.

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43

Guo, X. Q., R. Podloucky, and A. J. Freeman. "Structural and electronic structural properties of ordered LiAl compounds." Physical Review B 40, no. 5 (August 15, 1989): 2793–800. http://dx.doi.org/10.1103/physrevb.40.2793.

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44

Mengmeng Wu, Mengmeng Wu, Rongkai Pan Rongkai Pan, Jilei Liang Jilei Liang, Guohai Zhou Guohai Zhou, and Li Ma and Chunyu Zhang Li Ma and Chunyu Zhang. "Structural, Elastic and Electronic Properties of γ˝ Phase Precipitate in Mg-Gd-Zn Alloy." Journal of the chemical society of pakistan 41, no. 6 (2019): 932. http://dx.doi.org/10.52568/000826/jcsp/41.06.2019.

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The γ˝ phase (Mg4GdZn) precipitate in Mg-Gd-Zn alloy was calculated via ﬁrst-principle density functional theory within the generalized gradient approximation. Through structure optimization of full relaxation, the lattice parameters were theoretically obtained, and the calculated Mg4GdZn is the most energetically stable in view of the formation energy. Independent elastic constants were also calculated, illustrating the calculated Mg4GdZn is mechanically stable. The shear modulus, polycrystalline bulk modulus, Poisson ratio, and Young’s modulus of Mg4GdZn were calculated via the Voigt-Reuss-Hill approximation. Elastic anisotropy and ductility were analyzed in details. Seen from their charge density distribution and electronic density of states, both metallic bond and covalent bond were found in Mg4GdZn.

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45

Sedighi, M., M. Danesh, and S. Vaji. "First-principles investigation of the structural and electronic properties of Sr3Sb2 in hexagonal phase." Journal of Zankoy Sulaimani - Part A 15, no. 3 (June 25, 2013): 169–74. http://dx.doi.org/10.17656/jzs.10266.

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46

Chizmeshya, A. V. G. "Structural, electronic and optical properties of nano-structural BNC3 alloys." Carbon 176 (May 2021): 188–97. http://dx.doi.org/10.1016/j.carbon.2021.01.123.

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47

Muhammad, Ibrahim Yahaya. "Structural and electronic properties of 2D chalcogenides." Journal of Physics: Conference Series 1719, no. 1 (January 1, 2021): 012029. http://dx.doi.org/10.1088/1742-6596/1719/1/012029.

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48

Goraus, Jerzy, Jacek Czerniewski, Krystian Prusik, and Marcin Fijałkowski. "Structural, magnetic, and electronic properties of Ti2CrAl." Journal of Alloys and Compounds 867 (June 2021): 159078. http://dx.doi.org/10.1016/j.jallcom.2021.159078.

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49

Panwar, Yeshvir Singh, Mahendra Aynyas, Jagdeesh Pataiya, and Sankar P. Sanyal. "Structural and Electronic Properties of Thulium Compounds." Journal of Metastable and Nanocrystalline Materials 28 (December 2016): 59–64. http://dx.doi.org/10.4028/www.scientific.net/jmnm.28.59.

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The tight binding linear muffin-tin-orbital (TB-LMTO) method within the local density approximation (LDA) is used to study the electronic structure and high pressure behaviour of thulium compounds TmX (X= P, As, S, and Se). We also predict a structural phase transition from NaCl to CsCl-type structure. The transition pressures were found to be 40.0, 31.0, 58.0 and 49.0 GPa, for TmP, TmAs, TmS and TmSe respectively. Apart from this, the lattice parameter (a0), bulk modulus (B0), band structure and density of states are calculated. From energy band diagram, it is observed that these compounds exhibit weak metallic character. The calculated values of lattice parameters and bulk modulus are of reasonable agreement with available data.

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50

Stuelke, Lukas, Lilit Margaryan, Parashu Kharel, Paul M. Shand, and Pavel V. Lukashev. "Electronic, magnetic, and structural properties of CrMnSb0.5Si0.5." Journal of Magnetism and Magnetic Materials 553 (July 2022): 169267. http://dx.doi.org/10.1016/j.jmmm.2022.169267.

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