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A first-principles full-potential linearized augmented plane wave (FP-LAPW) method based on the density functional theory is applied to the study of the static equilibrium lattice structure as well as the elastic constants of the cubic anti-ReO3 structural copper nitride(Cu3N). The quasi-harmonic Debye model, in which the phononic effects are considered, is used to investigate the thermodynamic properties of Cu3N. The pressure and temperature dependences of lattice constant, heat capacity and thermal expansion coefficient are successfully obtained . The bulk modulus and Debye temperature are also calculated at different pressures and temperatures.
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Keywords:
- thermodynamic properties /
- elastic constants /
- first-principles /
- Cu3N
[1] Sieberer M, Khmelevskyi S, Mohn P 2006 Phys. Rev. B 74 14416
[2] Moreno-Armenta M G, Pe'rez W L, Takeuchi N 2007 Solid State Sci. 9 166
[3] Borsa D M, Grachev S, Presura C, Boerma D O 2002 Appl. Phys. Lett. 80 1823
[4] Hansen M, Anderko K 1958 Constitution of Binzry Alloys New York: McGraw-Hill
[5] Maruyama T, Morishita T 1995 J. Appl. Phys. 78 4104
[6] Wang J, Chen J T, Miao B B 2006 J. Appl. Phys. 100 103509
[7] Borsa D M, Boerma D O 2004 Surf. Sci. 548 95
[8] Soto G, Diaz J A, de la Cruz W 2003 Mater. Lett. 57 4130
[9] Soukup L, Sícha M, Fendrych F, Jastrabík L, Hubicka Z, Chvostová D, Síchová H, Valvoda V, Tarasenko A, Studnicka V, Wagner T, Novák M 1999 Surf. Coat. Technol. 321 116
[10] Pierson J F 2002 Vacuum 66 59
[11] Moreno-Armenta M G, Martínez-Ruiz A, Takeuchi N 2004 Solid State Sci. 6 9
[12] Hou Z F 2008 Solid State Sci. 10 1651
[13] Yu W, Zhao J G, Jin C Q 2005 Phys. Rev. B 72 214116
[14] Yu W, Li L Y, Jin C Q 2005 J. Mater. Sci. 40 4661
[15] Schwarz K, Blaha P, Madsen G K H 2002 Comput. Phys. Commun. 147 71
[16] Pan Z J, Zhang L T, Wu J S 2005 Acta Phys. Sin. 54 5308 (in Chinese) [潘志军、 张澜庭、 吴建生 2005 物理学报 54 5308]
[17] Blaha P, Schwarz K, Madsen G, Kvasnicka D, Luitz J 2008 WIEN2k An Augmented Plane Wave Plus Local Orbitals Program for Calculating Crystal Properties Vienna University of Technology Inst. of Physical and Theoretical Vienna
[18] Blanco M A, Francisco E, Luaa V 2004 Comput. Phys. Commun. 158 57
[19] Chang J, Chen X R, Zhang W, Zhu J 2008 Chin. Phys. B 17 1377
[20] Wang H Y, Cui H B, Li C Y, Li X S, Wang K F 2009 Acta Phys. Sin. 58 5598 (in Chinese) [王海燕、 崔红保、 历长云、 李旭升、 王狂飞 2009 物理学报 58 5598]
[21] Amrani B, Achour H, Louhibi S, Tebboune A, Sekkal N 2008 Solid State Commun. 148 59
[22] Murnaghan F D 1944 Proc. Natl. Acad. Sci. U.S.A 30 5390
[23] Navío C, Capitán M J, lvarez J, Yndurain F, Miranda R 2007 Phys. Rev. B 76 085105
[24] Westbrook J H, Fleischer R L 1995 Intermetallic Compounds: Principles and Practice Volume I: Principles (London: John Wiley, Sons ) 195—210
[25] Liu N N, Song R B, Sun H Y, Du D W 2008 Acta Phys. Sin. 57 7145 (in Chinese) [刘娜娜、 宋仁伯、 孙翰英、 杜大伟 2008 物理学报 57 7145]
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[1] Sieberer M, Khmelevskyi S, Mohn P 2006 Phys. Rev. B 74 14416
[2] Moreno-Armenta M G, Pe'rez W L, Takeuchi N 2007 Solid State Sci. 9 166
[3] Borsa D M, Grachev S, Presura C, Boerma D O 2002 Appl. Phys. Lett. 80 1823
[4] Hansen M, Anderko K 1958 Constitution of Binzry Alloys New York: McGraw-Hill
[5] Maruyama T, Morishita T 1995 J. Appl. Phys. 78 4104
[6] Wang J, Chen J T, Miao B B 2006 J. Appl. Phys. 100 103509
[7] Borsa D M, Boerma D O 2004 Surf. Sci. 548 95
[8] Soto G, Diaz J A, de la Cruz W 2003 Mater. Lett. 57 4130
[9] Soukup L, Sícha M, Fendrych F, Jastrabík L, Hubicka Z, Chvostová D, Síchová H, Valvoda V, Tarasenko A, Studnicka V, Wagner T, Novák M 1999 Surf. Coat. Technol. 321 116
[10] Pierson J F 2002 Vacuum 66 59
[11] Moreno-Armenta M G, Martínez-Ruiz A, Takeuchi N 2004 Solid State Sci. 6 9
[12] Hou Z F 2008 Solid State Sci. 10 1651
[13] Yu W, Zhao J G, Jin C Q 2005 Phys. Rev. B 72 214116
[14] Yu W, Li L Y, Jin C Q 2005 J. Mater. Sci. 40 4661
[15] Schwarz K, Blaha P, Madsen G K H 2002 Comput. Phys. Commun. 147 71
[16] Pan Z J, Zhang L T, Wu J S 2005 Acta Phys. Sin. 54 5308 (in Chinese) [潘志军、 张澜庭、 吴建生 2005 物理学报 54 5308]
[17] Blaha P, Schwarz K, Madsen G, Kvasnicka D, Luitz J 2008 WIEN2k An Augmented Plane Wave Plus Local Orbitals Program for Calculating Crystal Properties Vienna University of Technology Inst. of Physical and Theoretical Vienna
[18] Blanco M A, Francisco E, Luaa V 2004 Comput. Phys. Commun. 158 57
[19] Chang J, Chen X R, Zhang W, Zhu J 2008 Chin. Phys. B 17 1377
[20] Wang H Y, Cui H B, Li C Y, Li X S, Wang K F 2009 Acta Phys. Sin. 58 5598 (in Chinese) [王海燕、 崔红保、 历长云、 李旭升、 王狂飞 2009 物理学报 58 5598]
[21] Amrani B, Achour H, Louhibi S, Tebboune A, Sekkal N 2008 Solid State Commun. 148 59
[22] Murnaghan F D 1944 Proc. Natl. Acad. Sci. U.S.A 30 5390
[23] Navío C, Capitán M J, lvarez J, Yndurain F, Miranda R 2007 Phys. Rev. B 76 085105
[24] Westbrook J H, Fleischer R L 1995 Intermetallic Compounds: Principles and Practice Volume I: Principles (London: John Wiley, Sons ) 195—210
[25] Liu N N, Song R B, Sun H Y, Du D W 2008 Acta Phys. Sin. 57 7145 (in Chinese) [刘娜娜、 宋仁伯、 孙翰英、 杜大伟 2008 物理学报 57 7145]
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