CONDENSED MATTER: ELECTRONIC STRUCTURE, ELECTRICAL, MAGNETIC, AND OPTICAL PROPERTIES |
Prev
Next
|
|
|
Structural, electronic, elastic, and thermal properties of CaNiH3 perovskite obtained from first-principles calculations |
S Benlamari1, H Bendjeddou1, R Boulechfar1, S Amara Korba1, H Meradji1, R Ahmed2, S Ghemid1, R Khenata3, S Bin Omran4 |
1 Laboratoire LPR, Département de Physique, Facultédes Sciences, Université Badji Mokhtar, Annaba, Algeria;
2 Department of Physics, Faculty of Science, Universiti Teknologi Malaysia, UTM, Skudai, 81310 Johor, Malaysia;
3 Laboratoire de Physique Quantique et de Modélisation Mathématique de la Matière(LPQ3M), Université de Mascara-29000-Algeria;
4 Department of Physics and Astronomy, College of Science, King Saud University, P. O. Box 2455, Riyadh 11451, Saudi Arabia |
|
|
Abstract A theoretical study of the structural, elastic, electronic, mechanical, and thermal properties of the perovskite-type hydride CaNiH3 is presented. This study is carried out via first-principles full potential (FP) linearized augmented plane wave plus local orbital (LAPW+lo) method designed within the density functional theory (DFT). To treat the exchange-correlation energy/potential for the total energy calculations, the local density approximation (LDA) of Perdew-Wang (PW) and the generalized gradient approximation (GGA) of Perdew-Burke-Ernzerhof (PBE) are used. The three independent elastic constants (C11, C12, and C44) are calculated from the direct computation of the stresses generated by small strains. Besides, we report the variation of the elastic constants as a function of pressure as well. From the calculated elastic constants, the mechanical character of CaNiH3 is predicted. Pertaining to the thermal properties, the Debye temperature is estimated from the average sound velocity. To further comprehend this compound, the quasi-harmonic Debye model is used to analyze the thermal properties. From the calculations, we find that the obtained results of the lattice constant (a0), bulk modulus (B0), and its pressure derivative (B'0) are in good agreement with the available theoretical as well as experimental results. Similarly, the obtained electronic band structure demonstrates the metallic character of this perovskite-type hydride.
|
Received: 27 October 2017
Revised: 21 December 2017
Accepted manuscript online:
|
PACS:
|
71.15.Nc
|
(Total energy and cohesive energy calculations)
|
|
71.15.Mb
|
(Density functional theory, local density approximation, gradient and other corrections)
|
|
71.15.Ap
|
(Basis sets (LCAO, plane-wave, APW, etc.) and related methodology (scattering methods, ASA, linearized methods, etc.))
|
|
74.62.Fj
|
(Effects of pressure)
|
|
Corresponding Authors:
H Meradji, R Khenata
E-mail: hmeradji@yahoo.fr;Khenata_rabah@yahoo.fr
|
Cite this article:
S Benlamari, H Bendjeddou, R Boulechfar, S Amara Korba, H Meradji, R Ahmed, S Ghemid, R Khenata, S Bin Omran Structural, electronic, elastic, and thermal properties of CaNiH3 perovskite obtained from first-principles calculations 2018 Chin. Phys. B 27 037104
|
[1] |
Huiberts J N, Griessen R, Rector J H, Wijngaarden R J, Dekker J P, de Groot D G and Koeman N J 1996 Nature 380 231
|
[2] |
Den Broeder F J A, Van der Molen S J, Kremers M, Huiberts J N, Nagengast D G, van Gogh A T M, Huisman W H, Koeman N J, Dam B, Rector J H, Plota S, Haaksma M, Hanzen R M N, Jungblut R M, Duine P A and Griessen R 1998 Nature 394 656
|
[3] |
Kerssemakers J W J, van der Molen S J, Koeman N J, Günther R and Griessen R 2000 Nature 406 489
|
[4] |
Chen P, Xiong Z T, Luo J Z, Lin J and Lee Tan K 2002 Nature 420 302
|
[5] |
Schlapbach L and Züttel A 2001 Nature 414 353
|
[6] |
Takeshitaa H T, Oishi T and Kuriyama N 2002 Alloys Compd. 333 266
|
[7] |
Oesterreicher H, Ensslen K, Kerlin A and Bucher E 1980 Mater. Res. Bull. 15 275
|
[8] |
Sato T, Noréus D, Takeshita H and Häussermann U 2005 Sol. Stat. Chem. 178 3381
|
[9] |
Ikeda K, Kato S, Ohoyama K, Nakamori Y, Takeshita H T and Orimo S 2006 Scr. Mater. 55 827
|
[10] |
Koelling D D and Harmon B N 1977 Phys. C:Sol. Stat. Phys. 10 3107
|
[11] |
Hohenberg P and Kohn W 1964 Phys. Rev. B 136 864
|
[12] |
Blaha P, Schwarz K, Madsen G K H, Kvasnicka D and Luitz J 2001 WIEN2k. An Augmented Plane Wave + Local Orbitals Program for Calculating Crystal Properties, Vienna University of Technology, Vienna, Austria
|
[13] |
Perdew J P and Wang Y 1992 Phys. Rev. B 45 13244
|
[14] |
Perdew J P, Burke K and Ernzerlof M 1996 Phy. Rev. Lett. 77 3865
|
[15] |
Blanco M A, Francisco E and Luaña V 2004 Comput. Phys. Commun. 158 57
|
[16] |
Murnaghan F D 1944 Proc. Natl. Acad. Sci. USA 30 244
|
[17] |
Grimvall G 1999 Thermophysical Properties of Materials (Amsterdam:Elsevier)
|
[18] |
Voigt W 1928 Lehrbuch der Kristallphysik, Taubner, Leipzig
|
[19] |
Russ A and Angew A 1929 Mater. Phys. 9 49
|
[20] |
Wu Z J, Zhao E J, Xiang H P, Hao X F and Liu X J 2007 Phys. Rev. B 76 054111
|
[21] |
Peng F, Chen D, Fu H and Cheng X 2009 Phys. Status Solidi B 246 71
|
[22] |
Jenkins C H and Khanna S K 2005 Mech. Mater. 62 16
|
[23] |
Tvergaard V and Hutshinson J W 1988 J. Am. Ceram. Soc. 71 157
|
[24] |
Pugh S F 1954 Philos. Mag. 45 823
|
[25] |
Pettifor D G 1992 Mater. Sci. Technol. 8 345
|
[26] |
Fu H, Li D, Peng F, Gao T and Cheng X 2008 Comput. Mater. Sci. 44 774
|
[27] |
Ma X G, Liang P, Miao L, Bie S W, Zhang C K, Xu L and Jiang J J 2009 Phys. Status Solidi B 246 2132
|
[28] |
Johnston I, Keeler G, Rollins R and Spicklemire S 1996 Solid State Physics Simulations, The Consortium for Upper-Level Physics Software (New York:Jhon Wiley)
|
[29] |
Schreiber E, Anderson O L and Soga N 1973 Elastic Constants and their Measurements (New York:McGraw-Hill)
|
[30] |
Blanco M A, Francisco E and Luaña V 2004 Comput. Phys. Commun. 158 57
|
[31] |
Blanco M A, Martín Pendás A, Francisco E, Recio J M and Franco R 1996 Mol. Struct. Theochem. 368 245
|
[32] |
Flórez M, Recio J M, Francisco E, Blanco M A and Martín Pendás A 2002 Phys. Rev. B 66 144112
|
[33] |
Francisco E, Recio J M, Blanco M A and Martin Pendas A 1998 Phys. Chem. 102 1595
|
[34] |
Francisco E, Blanco M A and Sanjurio G 2001 Phys. Rev. B 63 094107
|
[35] |
Poirier J P 2000 Introduction to the Physics of the Earth's Interior (Cambridge Cambridge University Press)
|
[36] |
Hill R 1952 Proc. Phys. Soc. Lond. A 65 349
|
[37] |
Petit A T and Dulong P L 1819 Ann. Chim. Phys. 10 395
|
[38] |
Debye P 1912 Ann. Phys. 39 789
|
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
|
|
|