| CONDENSED MATTER: ELECTRONIC STRUCTURE, ELECTRICAL, MAGNETIC, AND OPTICAL PROPERTIES |
Prev
Next
|
|
|
First-principles study of the structural, elastic, electronic, optical, and vibrational properties of intermetallic Pd2Ga |
| Yildirim Aa)†, Koc Ha), and Deligoz Eb) |
a. Department of Physics, Siirt University, Siirt 56100, Turkey;
b. Department of Physics, Aksaray University, Aksaray 68100, Turkey |
|
|
|
|
Abstract The structural, elastic, electronic, optical, and vibrational properties of the orthorhombic Pd2Ga compound are investigated using the norm-conserving pseudopotentials within the local density approximation in the frame of density functional theory. The calculated lattice parameters have been compared with the experimental values and found to be in good agreement with these results. The second-order elastic constants and the other relevant quantities, such as the Young's modulus, shear modulus, Poisson's ratio, anisotropy factor, sound velocity, and Debye temperature, have been calculated. It is shown that this compound is mechanically stable after analysing the calculated elastic constants. Furthermore, the real and imaginary parts of the dielectric function and the optical constants, such as the optical dielectric constant and the effective number of electrons per unit cell, are calculated and presented. The phonon dispersion curves are derived using the direct method. The present results demonstrate that this compound is dynamically stable.
|
Received: 14 July 2011
Revised: 23 September 2011
Accepted manuscript online:
|
|
PACS:
|
71.15.Mb
|
(Density functional theory, local density approximation, gradient and other corrections)
|
| |
71.20.-b
|
(Electron density of states and band structure of crystalline solids)
|
| |
63.20.D-
|
(Phonon states and bands, normal modes, and phonon dispersion)
|
|
Corresponding Authors:
Yildirim A,ahmedoyildirim@gmail.com
E-mail: ahmedoyildirim@gmail.com
|
Cite this article:
Yildirim A, Koc H, and Deligoz E First-principles study of the structural, elastic, electronic, optical, and vibrational properties of intermetallic Pd2Ga 2012 Chin. Phys. B 21 037101
|
| [1] Bos A N R and Westerterp K R 1993 Chem. Eng. Process. 32 1[2] Borodzinski A and Bond G C 2006 Catal. Rev. 48 91[3] Arnold H, Döbert F, Gaube J, Ertl G, Knoerzinger H and Weitkamp J 1997 Handbook of Heterogeneous Catalysis (Weinheim: VCH) p. 2165[4] Osswald J, Kovnir K, Armbr黶ter M, Giedigkeit R, Jentoft R E, Wild U, Grin Y and Schlögl R 2008 J. Catal. 258 219[5] Kovnir K, Armbr黶ter M, Teschner D, Venkov T V, Jentoft F C, Knop-Gericke A, Grin Y and Schlögl R 2007 Sci. Technol. Adv. Mater. 8 420[6] Kohlmann H 2002 Metal Hydrides in Encyclopedia of Physical Science and Technology (3rd ed) (New York: Academic Press)[7] Ota A, Armbr黶ter M, Behrens M, Rosenthal D, Friedrich M, Kasatkin I, Girgsdies F, Zhang W, Wagner R and Schlögl R 2011 J. Phys. Chem. 115 1368[8] Osswald J, Giedigkeit R, Jentoft R E, Armbr黶ter M, Kovnir K, Ressler T, Grin Y and Schlögl R (European Patent) PCT Publication No: WO 2007/104569[9] Kovnir K, Schmidt M, Waurisch C, Armbr黶ter M, Prots Y and Grin Y 2008 Z. Kristallogr. 223 7[10] Kohn J W and Sham L J 1965 Phys. Rev. 140 A1133[11] Ceperley D M and Adler M J 1980 Phys. Rev. Lett. 45 566[12] Perdew P and Zunger A 1981 Phys. Rev. B 23 5048[13] Ordejn P, Artacho E and Soler J M 1996 Phys. Rev. B 53 R10441[14] Soler J M, Artacho E, Gale J D, García A, Junquera J, Ordej髇 P and S醤chez-Portal D 2002 J. Phys.: Condens. Matt. 14 2745[15] Sankey O F and Niklewski D J 1989 Phys. Rev. B 40 3979[16] Troullier N and Martins J L 1991 Phys. Rev. B 43 1993[17] Murnaghan F D 1944 Proc. Nat. Acad. Sci. 30 5390[18] Wallace D C 1972 Thermodynamics of Crystals (New York: Wiley)[19] Beckstein O, Klepeis J E, Hart G L W and Pankratov O 2001 Phys. Rev. B 63 134112[20] Birch F 1947 Phys. Rev. 71 809[21] Voight W 1928 Lehrbook der kristallphysik (Leipzig: Teubner)[22] Reuss A Z 1929 Angew. Math. Mech. 9 49[23] Hill R 1952 Proc. Phys. Soc. Lond. A 65 349[24] Panda K B and Chandran K S R 2006 Acta Mater. 54 1641[25] Ravindran P, Fast L, Korzhavyi P A, Johansson B, Wills J and Eriksson O 1998 J. Appl. Phys. 84 4891[26] Shein I R and Ivanovskii A L 2008 J. Phys.: Condens. Matter. 20 415218[27] Soignard E, Somayazulu M, Dong J, Sankey O F and McMillan P F 2007 J. Phys.: Condens. Matter. 19 496215[28] Pogh S F 1954 Phil. Mag. 45 833[29] Bannikov V V, Shein I R and Ivanovskii A L 2007 Phys. Status Solidi Rapid Res. Lett. 3 89[30] Fu H, Li D, Peng F, Gao T and Cheng X 2008 Comput. Mater. Sci. 44 774[31] Tvergaard V and Hutchinson J W 1988 J. Am. Chem. Soc. 71 157[32] Chung D H and Buessem W R 1968 Anisotropy in Single Crystal Refractory Compounds (New York: Eds. Plenum Press)[33] Johnston I, Keeler G, Rollins R and Spicklemire S 1996 Solids State Physics Simulations: The Consortium for Upper-Level Physics Software (New York: Wiley)[34] Anderson O L 1963 J. Phys. Chem. Solids 24 909[35] Schreiber E, Anderson O L and Soga N 1973 Elastic Constants and Their Measurements (New York: McGraw-Hill)[36] Levine Z H and Allan D C 1989 Phys. Rev. Lett. 63 1719[37] Philipp H R and Ehrenreich H 1963 Phys. Rev. 129 550[38] Kovalev O V 1965 Representations of the Crystallographic Space Groups. Irreducible Representations Induced Representations and Corepresentations (Amsterdam: Gordon and Breach)[39] Marton L 1972 Rev. Mod. Phys. 28 172[40] Parlinski K, Li Z Q and Kawazoe Y 1997 Phys. Rev. Lett. 78 4063[41] Parlinski K 2010 Phonon Software, Cracow, http://wolf.ifj.edu.pl/phonon/ |
| No Suggested Reading articles found! |
|
|
Viewed |
|
|
|
Full text
|
|
|
|
|
Abstract
|
|
|
|
|
Cited |
|
|
|
|
Altmetric
|
|
blogs
Facebook pages
Wikipedia page
Google+ users
|
Online attention
Altmetric calculates a score based on the online attention an article receives. Each coloured thread in the circle represents a different type of online attention. The number in the centre is the Altmetric score. Social media and mainstream news media are the main sources that calculate the score. Reference managers such as Mendeley are also tracked but do not contribute to the score. Older articles often score higher because they have had more time to get noticed. To account for this, Altmetric has included the context data for other articles of a similar age.
View more on Altmetrics
|
|
|
