Funct. Mater. 2013; 20 (3): 373-377.

http://dx.doi.org/10.15407/fm20.03.373

Band structure of LaPO4

S.V.Syrotyuk[1], Ya.M.Chornodolskyy[2], V.V.Vistovskyy[2], A.S.Voloshinovskii[2], A.V.Gektin[3]

[1]National University "Lviv Polytechnic", 12 S.Bandera St., 79013 Lviv, Ukraine
[2]I.Franko National University of Lviv, 8 Kyryla i Mefodiya St., 79005 Lviv, Ukraine
[3]Institute for Scintillation Materials, STC "Institute for Single Crystals", National Academy of Sciences of Ukraine,60 Lenin Ave.,61001 Kharkiv, Ukraine

Abstract: 

The calculations of band structure of LaPO4 crystal of monoclinic and hexagonal lattice symmetry is performed using the PAW formalism and taking into account the strong local correlations in the PBE0 GGA approximation. The obtained results are in good agreement with the experimental ones obtained from the luminescence excitation spectra of intrinsic emission of LaPO4 crystal. The calculation of the partial electron state density of LaPO4 crystal is performed and the nature of the various states in the overall density formation is explained.

References: 

1.V.Pankratov, A.I.Popov, L.Shirmane et al., J.Appl.Phys., 110, 053522 (2011). http://dx.doi.org/10.1063/1.3634112

2.G.Stryganyuk, D.Trots, A.Voloshinovskii et al., J.Luminescence, 128, 355 (2008). http://dx.doi.org/10.1016/j.jlumin.2007.08.006

3.A.V.Osipov, L.P.Mezentseva, I.A.Drozdova et al., Glass Phys.Chem., 35, 431 (2009). http://dx.doi.org/10.1134/S1087659609040130

4.K.C.Mishra, I.Osterloh, H.Anton et al., J.Luminescence, 72—74, 144 (1997). http://dx.doi.org/10.1016/S0022-2313(96)00324-9

5.J.Wang, Y.Zhou, Zh.Lin, Appl.Phys.Lett., 87, 051902 (2005). http://dx.doi.org/10.1063/1.2005392

6.P.E.Blochl, Phys.Rev.B, 50, 17953 (1994). http://dx.doi.org/10.1103/PhysRevB.50.17953

7.A.R.Tackett, N.A.W.Holzwarth, G.E.Matthews, Computer Phys.Comm., 135, 348 (2001). http://dx.doi.org/10.1016/S0010-4655(00)00241-1

8.J.P.Perdew, K.Burke, M.Ernzerhof, Phys.Rev.Lett., 77, 3865 (1996). http://dx.doi.org/10.1103/PhysRevLett.77.3865

9.M.Ernzerhof, G.E.Scuseria, J.Chem.Phys., 110, 5029 (1999). http://dx.doi.org/10.1063/1.478401

10.P.Novak, J.Kunes, L.Chaput, W.E.Pickett, Phys.Stat.Sol.(b), 243, 563 (2006). http://dx.doi.org/10.1002/pssb.200541371

11.E.Tran, P.Blaha, K.Schwarz, P.Novak, Phys.Rev.B, 74, 155108 (2006). http://dx.doi.org/10.1103/PhysRevB.74.155108

12.F.Jollet, G.Jomard, B.Amadon et al., Phys.Rev.B, 80, 235109 (2009). http://dx.doi.org/10.1103/PhysRevB.80.235109

13.X.Gonze, B.Amadon, P.-M.Anglade et al., Computer Phys.Comm., 180, 2582 (2009). http://dx.doi.org/10.1016/j.cpc.2009.07.007

14.N.A.W.Holzwarth, A.R.Tackett, G.E.Matthews, Computer Phys.Comm., 135, 329 (2001). http://dx.doi.org/10.1016/S0010-4655(00)00244-7

15.N.A.W.Holzwarth, G.E.Matthes, R.B.Dunning et al., Phys.Rev.B, 55, 2005 (1997). http://dx.doi.org/10.1103/PhysRevB.55.2005

16.A.H.Krumpel, A.J.J.Bos, A.Bessiere et al., Phys.Rev.B, 80, 085103 (2009). http://dx.doi.org/10.1103/PhysRevB.80.085103

17.V.Vistovskyy, T.Malyi, A.Voloshinovskii et al., Hasylab Annual Report (2010). http://photon-science.desy.de/annual_report/files/2010/20101413.pdf.

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