|
|
|
Pressure-dependent physical properties of cubic Sr BO3 ( B=Cr, Fe) perovskites investigated by density functional theory |
| Md Zahid Hasan1, Md Rasheduzzaman1, and Khandaker Monower Hossain2,† |
| 1 Department of Electrical and Electronic Engineering, International Islamic University Chittagong, Kumira, Chittagong-4318, Bangladesh; 2 Department of Materials Science and Engineering, University of Rajshahi, Rajshahi-6205, Bangladesh |
|
|
|
|
Abstract We perform the first-principles investigations of the structural, elastic, electronic, and optical properties of SrBO3 (B =Cr, Fe) perovskites under pressure based on density functional theory (DFT). This is the first detailed pressure-dependent study of the physical properties for these compounds. The calculated structural parameters are consistent with the existing experimental results and slightly decrease with the application of pressure. The mechanical properties are discussed in detail and reveal that the SrCrO3 is harder than SrFeO3. Without pressure, these compounds behave like half-metals, confirmed by their band structure and density of states. Although the SrCrO3 retains its half-metallic nature under pressure, SrFeO3 becomes metallic for both up-spin and down-spin configuration. Both charge density and bond overlap population reveal the covalent nature of Cr-O bond and Fe-O bond in the studied compounds. The optical properties of SrBO3, also discussed for the first time, reveal some interesting results.
|
Received: 28 May 2020
Revised: 06 July 2020
Accepted manuscript online: 01 August 2020
|
|
PACS:
|
31.15.E-
|
|
| |
62.20.-x
|
(Mechanical properties of solids)
|
| |
71.20.-b
|
(Electron density of states and band structure of crystalline solids)
|
| |
78.20.Ci
|
(Optical constants (including refractive index, complex dielectric constant, absorption, reflection and transmission coefficients, emissivity))
|
|
| Fund: Project supported by the Science Fund from the Ministry of National Science and Technology (NST), Bangladesh. |
|
Corresponding Authors:
†Corresponding author. E-mail: monower37@gmail.com
|
Cite this article:
Md Zahid Hasan, Md Rasheduzzaman, and Khandaker Monower Hossain Pressure-dependent physical properties of cubic Sr BO3 ( B=Cr, Fe) perovskites investigated by density functional theory 2020 Chin. Phys. B 29 123101
|
[1] Macchesney J B, Jetzt J J, Potter J F, Williams H J and Sherwood R C J. Am. Ceram. Soc. 49 644 DOI: 10.1111/jace.1966.49.issue-121966
[2] Fu W T, Visser D, Knight K S and Ijdo D J W 5J. Solid State Chem. 177 166 DOI: 2004
[3] Lines M E and Glass A M1977 Principles and Applications of Ferroelectrics and Related Materials (Oxford: Clarendon Press)
[4] Banach G and Temmerman W M Phys. Rev. B 69 054427 DOI: 10.1103/PhysRevB.69.0544272004
[5] Jaya S M, Jagadish R, Rao R S and Asokamani R 1991 Phys. Rev. B 43 13274 DOI: 10.1103/PhysRevB.69.054427
[6] Mattheiss L F Phys. Rev. B 5 290 DOI: 10.1103/PhysRevB.5.2901972
[7] Shinjo T, Hosoito N, Takada T, Takano M and Takeda Y1980 FERRITES: Proceedings of The International Conference 393
[8] Hodges J P, Short S, Jorgensen J D, Xiong X, Dabrowski B, Mini S M and Kimball C W J. Solid State Chem. 151 190 DOI: 10.1006/jssc.1999.86402000
[9] Kawasaki S, Takano M and Takeda Y Solid State Ionics 108 221 DOI: 10.1016/S0167-2738(98)00042-31998
[10] Murtaza G, Ahmad I, Amin B, Afaq A, Maqbool M, Maqssod J, Khan I and Zahid M Opt. Mater. 33 553 DOI: 10.1016/j.optmat.2010.10.0522011
[11] Kemmler-Sack S and Hofelich I1971 Z. Naturforsch 26b 539
[12] Ali Z, Ahmad I, Khan I and Amin B Intermetallics 31 287 DOI: 10.1016/j.intermet.2012.08.0012012
[13] Rao C N R and Raveau B (eds.) 1998 Colossal Magnetoresistance, Charge Ordering and Related Properties of Manganese Oxides (Singapore: World Scientific)
[14] Tokura Y (ed.) 2000 Colossal Magnetoresitive Oxides (New York: Gordon and Breach)
[15] Soderholm L, Skanthakumar S, Staub U, Antonio M R and Williams C W J. Alloys Compd. 250 623 DOI: 10.1016/S0925-8388(96)02639-41997
[16] Ali Z and Ahmad I J. Electron. Mater. 42 438 DOI: 10.1007/s11664-012-2377-y2013
[17] Ali Z, Khan I, Ahmad I, Naeem S, Rahnamaye Aliabad H A, Asadabadi S J and Zhang D Physica B 423 16 DOI: 10.1016/j.physb.2013.04.0412013
[18] Mete E, Shaltaf R and Elliatroglu S Phys. Rev. B 68 035119 DOI: 10.1103/PhysRevB.68.0351192003
[19] Kriener M, Braden M, Sneff D, Zabara O and Lorenz T J. Magn. Magn. Mater. 310 e187 DOI: 10.1016/j.jmmm.2006.10.5292007
[20] Michel C R, Sago A S, Guzman-Colin H, Lopes-Mena E R, Lardizabal D and Buassi-Monroy O S Mater. Res. Bull. 39 2295 DOI: 10.1016/j.materresbull.2004.07.0242004
[21] Henrich V E and Cox P A1966 The Surface Science of Metal Oxides (Cambridge: Cambridge University Press)
[22] Lan Y C, Chen X L and He M J. Alloys Compd. 354 95 DOI: 10.1016/S0925-8388(02)01349-X2003
[23] Nekrosov I A, Held K, Keller G et al. Phys. Rev. B 73 155112 DOI: 10.1103/PhysRevB.73.1551122006
[24] Belik A A, Azuma M, Saito T, Shimakawa Y and Takano M Chem. Mater. 17 269 DOI: 10.1021/cm048387i2005
[25] Fang Z, Takahashi N, Asamitsu A, Mathieu R and Ogasawara T Science 302 92 DOI: 10.1126/science.10894082003
[26] Ortega-San-Martin L, Williams A J, Rodgers J, Attfield J P, Heymann G and Huppertz H Phys. Rev. Lett. 99 255701 DOI: 10.1103/PhysRevLett.99.2557012007
[27] Akhtar M J and Khan R T A Materials Characterization 62 1016 DOI: 10.1016/j.matchar.2011.07.0142011
[28] Zhou J S, Jin C Q, Long Y W, Yang L X and Goodenough J B Phys. Rev. Lett. 96 046408 DOI: 10.1103/PhysRevLett.96.0464082006
[29] Chamberl and B L Solid State Commun. 5 663 DOI: 10.1016/0038-1098(67)90088-91967
[30] Williams A J, Gillies A, Attfield J P, Heymann G, Huppertz H, Martinez-Lopez M J and Alonso J 2006 Phys. Rev. B 73 104409 DOI: 10.1103/PhysRevB.73.104409
[31] Long Y W, Yang L X, Zhou J S, Jin C Q and Goodenough J B Phys. Rev. Lett. 96 046408 DOI: 10.1103/PhysRevLett.96.0464082006
[32] Castillo-Martinez E and Alario-Franco M A Solid State Sci. 9 564 DOI: 10.1016/j.solidstatesciences.2007.02.0082007
[33] Jaya S M, Jagadish R, Rao R S and Asokamani R1992 Mod. Phys. Lett. B 6 103
[34] Takeda T, Yamaguchi Y and Watanabe H J. Phys. Soc. Jpn. 33 967 DOI: 10.1143/JPSJ.33.9671972
[35] Nasu S2000 Focused on Frontiers of Magnetism Studies with Microscopic Proverbs, Riken Review No. 27
[36] Kawasaki S, Takano M and Takeda Y 1996 J. Solid State Chem. A 121 174 DOI: 10.1006/jssc.1996.0025
[37] Kawasaki S, Takano M and Takeda Y Solid State Ionics 108 221 DOI: 10.1016/S0167-2738(98)00042-31998
[38] Mac Chesney J B, Sherwood R C and Potter J F J 1965 Chem. Phys. 43 1907 DOI: 10.1063/1.1697052
[39] Morimoto S, Yamanaka T and Tanaka M 1997 Physica B 237-238 66 DOI: 10.1016/S0921-4526(97)00051-3
[40] Kawakami T and Nasu S 2005 J. Phys.: Condens. Matter 17 S789 DOI: 10.1088/0953-8984/17/11/007
[41] Tariq S, Jamil M I, Sharif A, Ramay S M, Ahmad H, Qamar N and Tahir B Appl. Phys. A 124 43 DOI: 10.1007/s00339-017-1469-12018
[42] Somia, Mehmood S, Ali Z, Khan I, Khan F and Ahmad I J. Electron. Mater. 48 1730 DOI: 10.1007/s11664-018-06870-42019
[43] Ali Z, Ahmad I and Reshak A H Physica B 410 217 DOI: 10.1016/j.physb.2012.11.0082013
[44] Feng L, Liu Z and Liu Q Physica B 407 2009 DOI: 10.1016/j.physb.2012.01.1302012
[45] Zhu Z L, Gu J H, Jia Y and Hu X Physica B 407 1990 DOI: 10.1016/j.physb.2012.01.1262012
[46] Noor N A, Saddique M B, Haq B U, Laref A and Rashid M 2018 Phys. Lett. A 382 3095 DOI: 10.1016/j.physleta.2018.07.045
[47] Mehmood S, Ali Z, Khan I and Ahmad I Mater. Chem. Phys. 196 222 DOI: 10.1016/j.matchemphys.2017.04.0652017
[48] Mehmood S, Ali Z, Khan I and Ahmad I J. Electron. Mater. 49 3780 DOI: 10.1007/s11664-020-08092-z2020
[49] Khon W and Shams L J 1965 Phys. Rev. 140 A1133 DOI: 10.1103/PhysRev.140.A1133
[50] Perdew J P, Burke K and Ernzerhof M Phys. Rev. Lett. 77 3865 DOI: 10.1103/PhysRevLett.77.38651996
[51] Clark S J, Segall M D, Pickard C J, Hasnip P J, Probert M I J, Refson K and Payne M C 2005 Zeitschrift Fur Krist. 220 567 DOI: 10.1524/zkri.220.5.567.65075
[52] Vanderbilt D Phys. Rev. B 41 7892 DOI: 10.1103/PhysRevB.41.78921990
[53] Fischer T H and Almlof J J. Phys. Chem. 96 9768 DOI: 10.1021/j100203a0361992
[54] Monkhorst H J and Pack J D Phys. Rev. B 13 5188 DOI: 10.1103/PhysRevB.13.51881976
[55] Majumder R and Hossain M M 2019 Comput. Cond. Matter 21 e00402 DOI: 10.1016/j.cocom.2019.e00402
[56] Majumder R, Mitro S K and Bairagi B 2020 J. Alloys Compd. 836 155395 DOI: 10.1016/j.jallcom.2020.155395
[57] Murnaghan F D Am. J. Math. 59 235 DOI: 10.2307/23714051937
[58] Mouhat F and Coudert F X Phys. Rev. B 90 224104 DOI: 10.1103/PhysRevB.90.2241042014
[59] Hill R 1952 Proc. Soc. Lond. A 65 349 DOI: 10.1088/0370-1298/65/5/307
[60] Maibam J, Sharma B I, Bhattacharjee R, Thapa R K and Singh R B Physica B 406 4041 DOI: 10.1016/j.physb.2011.07.0362011
[61] Frantsevich I N, Voronov F F and Bokuta S A1983 Elastic Constants and Elastic Moduli of Metals and Insulators Handbook (Kiev: NaukovaDumka) p. 60
[62] Pugh S F 1954 Philos. Mag. 45 823 DOI: 10.1080/14786440808520496
[63] Mitro S K, Rahman M A, Parvin F and Islam A K M A Int. J. Mod. Phys. B 33 1950189 DOI: 10.1142/S02179792195018932019
[64] Sun Z, Music D, Ahuja R and Schneider J M Phys. Rev. B 71 193402 DOI: 10.1103/PhysRevB.71.1934022005
[65] Vitos L, Korzhavyi P A and Johansson B Nat. Mater. 2 25 DOI: 10.1038/nmat7902003
[66] Puttlitz K J and Stalter K A2004 Handbook of lead-free solder technology for microelectronic assemblies (New York: Springer, CRC Press) p. 98
[67] Phasha M J, Ngoepe P E, Chauke H R, Pettifor D G and Mann D N Intermetallics 18 2083 DOI: 10.1016/j.intermet.2010.06.0152010
[68] Rubel M H K, Hossain K M, Mitro S K, Rahaman M M, Hadi M A and Islam A K M A Materials Today Commun. 24 100935 DOI: 10.1016/j.mtcomm.2020.1009352020
[69] Majumder R, Hossain M M and Shen D Mod. Phys. Lett. B 33 1950378 DOI: 10.1142/S02179849195037802019
[70] Majumder R, Sarker M A R, Hossain M M, Hossain M E, Shen D, Reza A K M S and Kabir M H J. Sci. Res. 11 195 DOI: 10.3329/jsr.v11i2.393512019
[71] Naher M I and Naqib S H J. Alloys Compd. 829 154509 DOI: 10.1016/j.jallcom.2020.1545092020
[72] Mulliken R S 1955 J. Chem. Phys. 23 1841 DOI: 10.1063/1.1740589 |
| 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
|
|
|
