First-principles LCAO study of phonons in NiWO4

• Autorzy: Alexei Kuzmin , Aleksandr Kalinko , Robert Evarestov
• Języki publikacji: EN

Abstrakty

EN

The electronic, structural and phonon properties of antiferromagnetic wolframite-type NiWO4 have been studied using first-principles spin-polarized LCAO calculations based on the hybrid Hartree-Fock (HF)/density functional (DFT) scheme. The influence of different percentages of HF contribution, i.e. different correlation strength, on the structure and phonon frequencies has been investigated and compared with the available experimental data.

Słowa kluczowe

EN

NiWO4; tungstates; LCAO; phonons; electronic structure

• Czasopismo: Open Physics
• Rocznik: 2011
• Tom: 9
• Numer: 2
• Strony: 502-509

Daty

wydano

2011-04-01

online

2011-02-20

Twórcy

autor

Alexei Kuzmin

• Institute of Solid State Physics, University of Latvia, Kengaraga street 8, LV-1063, Riga, Latvia,

autor

Aleksandr Kalinko

• Institute of Solid State Physics, University of Latvia, Kengaraga street 8, LV-1063, Riga, Latvia

autor

Robert Evarestov

• Department of Quantum Chemistry, St.Petersburg State University, 26 Universitetskiy Prospekt, Stary Peterhof, 198504, Russia

Bibliografia

• [1] F.J. Gil-Llambías, H. Rodriguez, I. Bouyssiers, M. Escudey, I. Carkovic, J. Catal. 102, 37 (1986) http://dx.doi.org/10.1016/0021-9517(86)90138-7[Crossref]
• [2] B. Scheffer, P. Molhoek, J.A. Moulijn, Appl. Catal. 46, 11 (1989) http://dx.doi.org/10.1016/S0166-9834(00)81391-3[Crossref]
• [3] R.A. Diaz-Real, R.S. Mann, I.S. Sambi, Ind. Eng. Chem. Res. 32, 1354 (1993) http://dx.doi.org/10.1021/ie00019a009[Crossref]
• [4] D.L Stern, R.K. Grasselli, J. Catal. 167, 570 (1997) http://dx.doi.org/10.1006/jcat.1997.1570[Crossref]
• [5] A.K. Bhattacharya, R.G. Biswas, A. Hartridge, J. Mater. Sci. 32, 353 (1997) http://dx.doi.org/10.1023/A:1018545131216[Crossref]
• [6] V. Dusastre, D.E. Williams, J. Mater. Chem. 9, 965 (1999) http://dx.doi.org/10.1039/a807796g[Crossref]
• [7] R.C. Pullar, S. Farrah, N.McN. Alford, J. Eur. Ceram. Soc. 27, 1059 (2007) http://dx.doi.org/10.1016/j.jeurceramsoc.2006.05.085[Crossref]
• [8] T. Ejima et al., J. Lumin. 119–120, 59 (2006) http://dx.doi.org/10.1016/j.jlumin.2005.12.012[Crossref]
• [9] P.S. Pandey, N.S. Bhave, R.B. Kharat, Electrochim. Acta 51, 4659 (2006) http://dx.doi.org/10.1016/j.electacta.2005.12.042[Crossref]
• [10] A. Kuzmin, J. Purans, R. Kalendarev, D. Pailharey, Y. Mathey, Electrochim. Acta 46, 2233 (2001) http://dx.doi.org/10.1016/S0013-4686(01)00365-6[Crossref]
• [11] G.A. Niklasson, C.G. Granqvist, J. Mater. Chem. 17, 127 (2007) http://dx.doi.org/10.1039/b612174h[Crossref]
• [12] S.K. Deb, Sol. Energy Mater. Sol. Cells 92, 245 (2008) http://dx.doi.org/10.1016/j.solmat.2007.01.026[Crossref]
• [13] K. Bange, Sol. Energy Mater. Sol. Cells 58, 1 (1999) http://dx.doi.org/10.1016/S0927-0248(98)00196-2[Crossref]
• [14] S. Hüfner, Adv. Phys. 43, 183 (1994) http://dx.doi.org/10.1080/00018739400101495[Crossref]
• [15] R.O. Keeling Jr., Acta Crystallogr. 10, 209 (1957) http://dx.doi.org/10.1107/S0365110X57000651[Crossref]
• [16] C.P. Landee, E.F. Westrum Jr., J. Chem. Thermodyn. 8, 471 (1976) http://dx.doi.org/10.1016/0021-9614(76)90068-9[Crossref]
• [17] O. Heyer et al., J. Phys. Condens. Matter 18, L471 (2006) http://dx.doi.org/10.1088/0953-8984/18/39/L01[Crossref]
• [18] H. Weitzel, Z. Kristallogr. 144, 238 (1976) http://dx.doi.org/10.1524/zkri.1976.144.1-6.238[Crossref]
• [19] A. Kuzmin, J. Purans, R. Kalendarev, Ferroelectrics 258,21 (2001) http://dx.doi.org/10.1080/00150190108008653[Crossref]
• [20] A. Kuzmin, J. Purans, Radiat. Meas. 33, 583 (2001) http://dx.doi.org/10.1016/S1350-4487(01)00063-4[Crossref]
• [21] H. Weitzel, Solid State Commun. 8, 2071 (1970) http://dx.doi.org/10.1016/0038-1098(70)90221-8[Crossref]
• [22] A. Kalinko, A. Kuzmin, R.A. Evarestov, Solid State Commun. 149, 425 (2009) http://dx.doi.org/10.1016/j.ssc.2009.01.003[Crossref]
• [23] R.A. Evarestov, A. Kalinko, A. Kuzmin, M. Losev, J. Purans, Integr. Ferroelectr. 108, 1 (2009) http://dx.doi.org/10.1080/10584580903323990[Crossref]
• [24] F. Freyria Fava, Ph. D’Arco, R. Orlando, R. Dovesi, J. Phys. Condens. Matter 9, 489 (1997) http://dx.doi.org/10.1088/0953-8984/9/2/016[Crossref]
• [25] S. Piskunov, E. Heifets, R.I. Eglitis, G. Borstel, Comput. Mater. Sci. 29, 165 (2004) http://dx.doi.org/10.1016/j.commatsci.2003.08.036[Crossref]
• [26] H.J. Monkhorst, J.D. Pack, Phys. Rev. B 13, 5188 (1976) http://dx.doi.org/10.1103/PhysRevB.13.5188[Crossref]
• [27] J.P. Perdew, M. Ernzerhof, K. Burke, J. Chem. Phys. 105, 9982 (1996) http://dx.doi.org/10.1063/1.472933[Crossref]
• [28] J. Ruiz-Fuertes et al., Phys. Rev. B 81, 224115 (2010) http://dx.doi.org/10.1103/PhysRevB.81.224115[Crossref]
• [29] H. Wang, F.D. Medina, Y.D. Zhou, Q.N. Zhang, Phys. Rev. B45, 10356 (1992)
• [30] M.N. Iliev, M.M. Gospodinov, A.P. Litvinchuk, Phys. Rev. B 80, 212302 (2009) http://dx.doi.org/10.1103/PhysRevB.80.212302[Crossref]
• [31] A.A. Kaminskii et al., Appl. Opt. 38, 4533 (1999) http://dx.doi.org/10.1364/AO.38.004533[Crossref]
• [32] H.M. Pask, Prog. Quant. Electron. 27, 3 (2003) http://dx.doi.org/10.1016/S0079-6727(02)00017-4[Crossref]
• [33] A.D. Walkingshaw, N.A. Spaldin, E. Artacho, Phys. Rev. B70, 165110 (2004)
• [34] R. Lacomba-Perales, J. Ruiz-Fuertes, D. Errandonea, D. Martínez-García, A. Segura, Europhys. Lett. 83, 37002 (2008) http://dx.doi.org/10.1209/0295-5075/83/37002[Crossref]
• [35] A.L.M. de Oliveira et al., Dyes Pigments 77, 210 (2008) http://dx.doi.org/10.1016/j.dyepig.2007.05.004[Crossref]
• [36] Y. Abraham, N.A.W. Holzwarth, R.T. Williams, Phys. Rev. B 62, 1733 (2000) http://dx.doi.org/10.1103/PhysRevB.62.1733[Crossref]
• [37] S. Rajagopal, V.L. Bekenev, D. Nataraj, D. Mangalaraj, O.Yu. Khyzhun, J. Alloy. Compd. 496, 61 (2010) http://dx.doi.org/10.1016/j.jallcom.2010.02.107[Crossref]
• [38] O.Yu. Khyzhun, V.L. Bekenev, Yu.M. Solonin, J. Alloy. Compd. 480, 184 (2009) http://dx.doi.org/10.1016/j.jallcom.2009.01.119[Crossref]
• [39] R. Bharati, R.A. Singh, B.M. Wanklyn, J. Mater. Sci. 16,775 (1981) http://dx.doi.org/10.1007/BF02402795[Crossref]
• [40] F.A. Benko, C.L MacLaurin, F.P. Koffyberg, Mater. Res. Bull. 17, 133 (1982) http://dx.doi.org/10.1016/0025-5408(82)90194-5[Crossref]
• [41] J. Ruiz-Fuertes et al., High Pressure Res. 28, 565 (2008) http://dx.doi.org/10.1080/08957950802446643[Crossref]
• [42] V.N. Kolobanov et al., Nucl. Instrum. Methods Phys. Res. A 486, 496 (2002) http://dx.doi.org/10.1016/S0168-9002(02)00760-X[Crossref]
• [43] M. Itoh, N. Fujita, Y. Inabe, J. Phys. Soc. Jpn. 75, 084705 (2006) http://dx.doi.org/10.1143/JPSJ.75.084705[Crossref]
• [44] D. Errandonea et al., Phys. Rev. B 78, 054116 (2008) http://dx.doi.org/10.1103/PhysRevB.78.054116[Crossref]
• [45] R. Lacomba-Perales et al., Phys. Rev. B 79, 094105 (2009) http://dx.doi.org/10.1103/PhysRevB.79.094105[Crossref]
• [46] J.P. Perdew, K. Burke, M. Ernzerhof, Phys. Rev. Lett. 77,3865 (1996) http://dx.doi.org/10.1103/PhysRevLett.77.3865[Crossref]
• [47] J. Ruiz-Fuertes et al., J. Appl. Phys. 107, 083506 (2010) http://dx.doi.org/10.1063/1.3380848[Crossref]
• [48] J.P. Perdew, A. Zunger, Phys. Rev. B 23, 5048 (1981) http://dx.doi.org/10.1103/PhysRevB.23.5048[Crossref]
• [49] J.J. Rehr, R.C. Albers, Rev. Mod. Phys. 72, 621 (2000) http://dx.doi.org/10.1103/RevModPhys.72.621[Crossref]
• [50] A. Kuzmin, Physica B 208–209, 175 (1995) http://dx.doi.org/10.1016/0921-4526(94)00663-G[Crossref]
• [51] A. Kuzmin, J. Purans, J. Phys. Condens. Matter 12, 1959 (2000) http://dx.doi.org/10.1088/0953-8984/12/9/301[Crossref]

Identyfikatory

DOI

10.2478/s11534-010-0091-z