Chin. Phys. Lett.  2009, Vol. 26 Issue (5): 056201    DOI: 10.1088/0256-307X/26/5/056201
CONDENSED MATTER: STRUCTURE, MECHANICAL AND THERMAL PROPERTIES |
First-Principles Calculations of Elastic and Thermal Properties of Lanthanum Hexaboride
XU Guo-Liang1, CHEN Jing-Dong2, XIA Yao-Zheng1, LIU Xue-Feng1, LIU Yu-Fang1, ZHANG Xian-Zhou1
1College of Physics and Information Engineering, Henan Normal University, Xinxiang 4530072College of Physics and Electronic Engineering, Xinyang Normal University, Xinyang 464000
Cite this article:   
XU Guo-Liang, CHEN Jing-Dong, XIA Yao-Zheng et al  2009 Chin. Phys. Lett. 26 056201
Download: PDF(382KB)  
Export: BibTeX | EndNote | Reference Manager | ProCite | RefWorks
Abstract The plane-wave pseudopotential method using the generalized gradient approximation within the framework of density functional theory is applied to anaylse the bulk modulus, thermal expansion coefficient and heat capacity of LaB6. The quasi-harmonic Debye model, using a set of total energy versus
volume obtained with the plane-wave pseudopotential method, is applied to the study of the thermal properties and vibrational effects. We analyse the bulk modulus of LaB6 up to 1500K. The elastic properties calculations show that our system is mechanically stable. For the heat capacity and the thermal expansion, significant differences in properties are observed above 300K. The calculated zero pressure bulk modulus is in good agreement with the
experimental data. Moreover, the Debye temperatures are determined from the non-equilibrium Gibbs functions and compared to available data.
Keywords: 62.20.De      65.40.Ba     
Received: 13 January 2009      Published: 23 April 2009
PACS:  62.20.de (Elastic moduli)  
  65.40.Ba (Heat capacity)  
TRENDMD:   
URL:  
https://cpl.iphy.ac.cn/10.1088/0256-307X/26/5/056201       OR      https://cpl.iphy.ac.cn/Y2009/V26/I5/056201
Service
E-mail this article
E-mail Alert
RSS
Articles by authors
XU Guo-Liang
CHEN Jing-Dong
XIA Yao-Zheng
LIU Xue-Feng
LIU Yu-Fang
ZHANG Xian-Zhou
[1] Tromp H J, van Gelderen P, Kelly P J, Brocks G and BobbertP A 2001 Phys. Rev. Lett. 87 016401
[2] Xu T T, Zheng J G, Nicholls A W, Stankovich S, Piner R Dand Ruoff R S 2004 Nano. Lett. 4 2051
[3] Young D P, Hall D, Torelli M E, Fisk Z, Sarrao J L,Thompson J D, Ott H R, Oseroff S B, Goodrich R G and Zysler R 1999 Nature 397 412
[4] Komatsubara T, Sato N, Kunii S, Oguro I, Furukawa Y, OnukiY and Kasuya T 1983 J. Magn. Magn. Mater. 31-34 368
[5] Shang S L, Wang Y and Liu Z K 2007 Phys. Rev. B 75 024302
[6] Peysson Y, Daudin B, Dubus M and Benenson R E 1986 Phys. Rev. B 34 8367
[7] Lemmens P, Ewert S, Thalmeier P, Lenz D and Winzer K 1989 Zeit. Phys. B 76 501
[8] Barzykin V and Gor'kov L P 2000 Phys. Rev. Lett. 84 2207
[9] Monnier R and Delley B 2004 Phys. Rev. B 70193403
[10] Hossain F M, Riley D P and Murch G E 2005 Phys.Rev. B 72 235101
[11] Segall M D, Lindan Philip J D, Probert M J, Pickard C J,Hasnip P J, Clark S J and Payne M C 2002 J. Phys.: Condens.Matter 14 2717
[12] Hammer B, Hansen L B and N{\orskov J K 1999 Phys.Rev. B 59 7413
[13] Monkhorst H J and Pack J D 1976 Phys. Rev. B 13 5188
[14] Blanco M A, Francisco E and Lua\v{na V 2004 Comp.Phys. Commun. 158 57
[15] Baranovskiy A E, Grechnev G E, Fil V D, Ignatova T V,Logosha A V, Panfilov A S, Svechkarev I V, Shitsevalova N Y,Filippov V B and Eriksson O 2007 J. Alloy Compd. 442 228
[16] Zherlitsyn S, Wolf B, Luthi B, Lang M, Hinze P, Uhrig E,Assmus W, Ott H R, Young D P and Fisk Z 2001 Euro. Phys. J. B 22 327
[17] Chen C H, Aizawa T, Iyi N, Sato A and Otani S 2004 J. Alloy Compd. 366 L6
[18] Craciun V and Craciun D 2005 Appl. Surf. Sci. 247 384
[19] Koval'chenko M S, Ogorodnikov V V and Krainii A G 2005 Atomic Energy 21 1168
[20] Ordan'yan S S, Paderno Y B, Nikolaeva E E andKhoroshilova I K 2004 Powder Metal. Met. Ceram. 23 387
[21] Mandrus D, Sales B C and Jin R 2001 Phys. Rev. B 64 012302
[22] Tanaka T 1974 J. Phys. C: Solid State Phys. 7L177
Related articles from Frontiers Journals
[1] KE Hai-Bo,ZHAO Zuo-Feng,WEN Ping**,WANG Wei-Hua. Specific Heat in a Typical Metallic Glass Former[J]. Chin. Phys. Lett., 2012, 29(4): 056201
[2] XIE Shi-Feng, CHEN Shang-Da**, SOH Ai-Kah . The Effect of Atomic Vacancies and Grain Boundaries on Mechanical Properties of GaN Nanowires[J]. Chin. Phys. Lett., 2011, 28(6): 056201
[3] MU Gang, ZENG Bin, CHENG Peng, WANG Zhao-Sheng, FANG Lei, SHEN Bing, SHAN Lei, REN Cong, WEN Hai-Hu. Sizable Residual Quasiparticle Density of States Induced by Impurity Scattering Effect in Ba(Fe1-xCox)2As2 Single Crystals[J]. Chin. Phys. Lett., 2010, 27(3): 056201
[4] JIANG Xiao-Shu, MI Shu, SUN Peng-Jun, LU Yuan, LIANG Jiu-Qing. Bulk Modulus and Electronic Band Structure of ZnGa2X4(X=S,Se): a First-Principles Study[J]. Chin. Phys. Lett., 2009, 26(7): 056201
[5] JIANG Min-Qiang, JIANG Si-Yue$, DAI Lan-Hong,. Inherent Shear-Dilatation Coexistence in Metallic Glass[J]. Chin. Phys. Lett., 2009, 26(1): 056201
[6] MU Gang, ZHU Xi-Yu, FANG Lei, SHAN Lei, REN Cong, WEN Hai-Hu. Nodal Gap in Fe-Based Layered Superconductor LaO0.9F0.1-δFeAs Probed by Specific Heat Measurements[J]. Chin. Phys. Lett., 2008, 25(6): 056201
[7] CUI Guang-Lei, GU Min, YU Yao, XU Xi-Bin, WANG Li-Hang, CHENXiao, FENG Duan, TANG Tong Bor. Specific Heat of Rhombohedral Polymeric C60 in Temperature Range 300--2K[J]. Chin. Phys. Lett., 2008, 25(2): 056201
[8] GUO Ming-Xiu, LI Jin-Dong, FU Wen-Qiang, SHI Xiang-Chun, HU Qi-Quan, CHEN Wei-Biao. A Kilowatt Diode-Pumped Solid-State Heat-Capacity Double-Slab Laser[J]. Chin. Phys. Lett., 2006, 23(9): 056201
[9] FAN Zhen-Jun, JING Xiu-Nian, ZHANG Dian-Lin. Compositional Dependence of Electronic Specific Heat in AlCuCo Decagonal Quasicrystals: Evidence for the Hume--Rothery Mechanism of Phase Formation[J]. Chin. Phys. Lett., 2005, 22(7): 056201
Viewed
Full text


Abstract