Please wait a minute...
Chin. Phys. B, 2018, Vol. 27(3): 037104    DOI: 10.1088/1674-1056/27/3/037104
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.

Keywords:  perovskite-type hydrides      elastic constants      hydrogen storage materials  
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
[1] First-principles investigation on ideal strength of B2 NiAl and NiTi alloys
Chun-Yao Zhang(张春尧), Fu-Yang Tian(田付阳), Xiao-Dong Ni(倪晓东). Chin. Phys. B, 2020, 29(3): 036201.
[2] Composition effect on elastic properties of model NiCo-based superalloys
Weijie Li(李伟节), Chongyu Wang(王崇愚). Chin. Phys. B, 2020, 29(2): 026102.
[3] First-principles calculations on elastic, magnetoelastic, and phonon properties of Ni2FeGa magnetic shape memory alloys
Wangqiang He(贺王强), Houbing Huang(黄厚兵), Zhuhong Liu(柳祝红), Xingqiao Ma(马星桥). Chin. Phys. B, 2018, 27(1): 016201.
[4] Electronic and mechanical properties of half-metallic half-Heusler compounds CoCrZ (Z=S, Se, and Te)
Hai-Ming Huang(黄海铭), Chuan-Kun Zhang(张传坤), Ze-Dong He(贺泽东), Jun Zhang(张俊), Jun-Tao Yang(杨俊涛), Shi-Jun Luo(罗时军). Chin. Phys. B, 2018, 27(1): 017103.
[5] First-principles study of the new potential photovoltaic absorber: Cu2MgSnS4 compound
Belmorsli Bekki, Kadda Amara, Mohammed El Keurti. Chin. Phys. B, 2017, 26(7): 076201.
[6] First-principles investigation of the effects of strain on elastic, thermal, and optical properties of CuGaTe2
Li Xue(薛丽), Yi-Ming Ren(任一鸣), Jun-Rong He(何俊荣), Si-Liu Xu(徐四六). Chin. Phys. B, 2017, 26(6): 067103.
[7] Effects of pressure on structural, electronic, and mechanical properties of α, β, and γ uranium
Hui-Jie Zhang(张慧杰), Shi-Na Li(李世娜), Jing-Jing Zheng(郑晶晶), Wei-Dong Li(李卫东), Bao-Tian Wang(王保田). Chin. Phys. B, 2017, 26(6): 066104.
[8] Mechanical properties of GaxIn1-xAsyP1-y/GaAs systemat different temperatures and pressures
A. R. Degheidy, E. B. Elkenany. Chin. Phys. B, 2015, 24(9): 094302.
[9] Accurate calculations of the high-pressure elastic constants based on the first-principles
Wang Chen-Ju (王臣菊), Gu Jian-Bing (顾建兵), Kuang Xiao-Yu (邝小渝), Yang Xiang-Dong (杨向东). Chin. Phys. B, 2015, 24(8): 086201.
[10] Structural, elastic, and electronic properties of sodium atoms encapsulated type-I silicon-clathrate compound under high pressure
Zhang Wei (张伟), Chen Qing-Yun (陈青云), Zeng Zhao-Yi (曾召益), Cai Ling-Cang (蔡灵仓). Chin. Phys. B, 2015, 24(10): 107101.
[11] Structural, electronic, optical, elastic properties and Born effective charges of monoclinic HfO2 from first-principles calculations
Liu Qi-Jun (刘其军), Zhang Ning-Chao (张宁超), Liu Fu-Sheng (刘福生), Liu Zheng-Tang (刘正堂). Chin. Phys. B, 2014, 23(4): 047101.
[12] Elastic and thermodynamic properties of vanadium nitride under pressure and the effect of metallic bonding on its hardness
Pu Chun-Ying (濮春英), Zhou Da-Wei (周大伟), Bao Dai-Xiao (包代小), Lu Cheng (卢成), Jin Xi-Lian (靳希联), Su Tai-Chao (宿太超), Zhang Fei-Wu (张飞武). Chin. Phys. B, 2014, 23(2): 026201.
[13] First-principles investigation on the structural and elastic properties of cubic-Fe2 TiAl under high pressures
Liu Xian-Kun (刘显坤), Liu Cong (刘聪), Zheng Zhou (郑洲), Lan Xiao-Hua (兰晓华). Chin. Phys. B, 2013, 22(8): 087102.
[14] Ab initio calculations of the elastic, electronic, optical, and vibrational properties of PdGa compound under pressure
H. Koc, A. Yildirim, E. Deligoz. Chin. Phys. B, 2012, 21(9): 097102.
[15] First-principles study of the elastic constants and optical properties of uranium metal
Chen Qiu-Yun (陈秋云), Tan Shi-Yong (谭世勇), Lai Xin-Chun (赖新春), Chen Jun (陈军). Chin. Phys. B, 2012, 21(8): 087801.
No Suggested Reading articles found!