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Volumn 2, Issue 3, 2006, Pages 797-800

Ab initio simulations of the (101) surfaces of potassium dihydrogenphosphate (KDP)

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EID: 33846251577     PISSN: 15499618     EISSN: None     Source Type: Journal    
DOI: 10.1021/ct060012w     Document Type: Article
Times cited : (6)

References (24)
  • 1
    • 0002003183 scopus 로고    scopus 로고
    • Nanoscale Fluctuations at Solid Surfaces
    • December
    • Toroczkai, Z.; Williams, E. D. Nanoscale Fluctuations at Solid Surfaces. Phys. Today 1999, December, 24-28.
    • (1999) Phys. Today , pp. 24-28
    • Toroczkai, Z.1    Williams, E.D.2
  • 3
    • 4243266947 scopus 로고
    • Ab initio characterization of the (0001) and (1010) crystal faces of α-alumina
    • Causa, M.; Dovesi, R.; Pisani, C.; Roetti, C. Ab initio characterization of the (0001) and (1010) crystal faces of α-alumina. Surf. Sci. 1989, 215, 259-271.
    • (1989) Surf. Sci , vol.215 , pp. 259-271
    • Causa, M.1    Dovesi, R.2    Pisani, C.3    Roetti, C.4
  • 6
    • 0031244978 scopus 로고    scopus 로고
    • 3 {0001}-(1 × 1) surface
    • 3 {0001}-(1 × 1) surface. Surf. Sci. 1997, 388, 121-131.
    • (1997) Surf. Sci , vol.388 , pp. 121-131
    • Ahn, J.1    Rabalais, J.W.2
  • 8
    • 0034339385 scopus 로고    scopus 로고
    • Linear scaling ab-initio calculations in nanoscale materials with SIESTA
    • Ordejon, P. Linear scaling ab-initio calculations in nanoscale materials with SIESTA. Phys. Status Solidi B 2000, 217, 335-356.
    • (2000) Phys. Status Solidi B , vol.217 , pp. 335-356
    • Ordejon, P.1
  • 11
    • 0037435845 scopus 로고    scopus 로고
    • Liquid Order at the Interface of KDP Crystals with Water: Evidence for Icelike Layers
    • Reedijk, M. F.; Arsic, J.; Hollander, F. F. A.; De Vries, S. A.; Vlieg, E. Liquid Order at the Interface of KDP Crystals with Water: Evidence for Icelike Layers. Phys. Rev. Lett. 2003, 90, 066103.
    • (2003) Phys. Rev. Lett , vol.90 , pp. 066103
    • Reedijk, M.F.1    Arsic, J.2    Hollander, F.F.A.3    De Vries, S.A.4    Vlieg, E.5
  • 13
    • 0034826516 scopus 로고    scopus 로고
    • Interplay between proton ordering and ferroelectric polarization in H-bonded KDP-type crystals
    • Koval, S.; Kohanoff, J.; Migoni, R. L.; Bussmann-Holder, A. Interplay between proton ordering and ferroelectric polarization in H-bonded KDP-type crystals. Comput. Mater. Sci. 2001, 22, 87-93.
    • (2001) Comput. Mater. Sci , vol.22 , pp. 87-93
    • Koval, S.1    Kohanoff, J.2    Migoni, R.L.3    Bussmann-Holder, A.4
  • 15
    • 0037324060 scopus 로고    scopus 로고
    • Mechanism of linear and nonlinear optical effects of KDP and urea crystals
    • Lin, Z.; Wang, Z.; Chen, C.; Lee, M. H. Mechanism of linear and nonlinear optical effects of KDP and urea crystals. J. Chem. Phys. 2003, 118, 2349-2356.
    • (2003) J. Chem. Phys , vol.118 , pp. 2349-2356
    • Lin, Z.1    Wang, Z.2    Chen, C.3    Lee, M.H.4
  • 16
    • 10044245081 scopus 로고    scopus 로고
    • The growth morphology of the {100} surface of KDP (Archerite) on the molecular scale
    • Stack, A. G.; Rustad, J. R.; De Yoreo, J. J.; Land, T. A.; Casey, W. H. The growth morphology of the {100} surface of KDP (Archerite) on the molecular scale. J. Phys. Chem. B 2004, 108, 18284-18290.
    • (2004) J. Phys. Chem. B , vol.108 , pp. 18284-18290
    • Stack, A.G.1    Rustad, J.R.2    De Yoreo, J.J.3    Land, T.A.4    Casey, W.H.5
  • 17
    • 84956420377 scopus 로고
    • A compilation of accurate structural parameters for KDP and DKDP, and a users' guide to their crystal structure
    • Nelmes, R. J.; Tun, Z.; Kuhs, W. F. A compilation of accurate structural parameters for KDP and DKDP, and a users' guide to their crystal structure. Ferroelectrics 1987, 71, 125-141.
    • (1987) Ferroelectrics , vol.71 , pp. 125-141
    • Nelmes, R.J.1    Tun, Z.2    Kuhs, W.F.3
  • 18
    • 0003430811 scopus 로고
    • Reconstruction of local atomic environments in the disordered hydrogen-bonded crystal structures of paraelectric ammonium dihydrogen phosphate and potassium dihydrogen phosphate
    • Baur, W. H. Reconstruction of local atomic environments in the disordered hydrogen-bonded crystal structures of paraelectric ammonium dihydrogen phosphate and potassium dihydrogen phosphate. Acta Crystallogr., Sect. B 1973, 29, 2726-2731.
    • (1973) Acta Crystallogr., Sect. B , vol.29 , pp. 2726-2731
    • Baur, W.H.1
  • 19
    • 0000730460 scopus 로고    scopus 로고
    • Self-consistent order-N density-functional calculations for very large systems
    • Ordejon, P.; Artacho, E.; Soler, J. M. Self-consistent order-N density-functional calculations for very large systems. Phys. Rev. B 1996, 53, R10441.
    • (1996) Phys. Rev. B , vol.53
    • Ordejon, P.1    Artacho, E.2    Soler, J.M.3
  • 21
    • 4243943295 scopus 로고    scopus 로고
    • Generalized Gradient Approximation Made Simple
    • Perdew, J. P.; Burke, K.; Ernzerhof, M. Generalized Gradient Approximation Made Simple. Phys. Rev. Lett. 1996, 77, 3865-3868.
    • (1996) Phys. Rev. Lett , vol.77 , pp. 3865-3868
    • Perdew, J.P.1    Burke, K.2    Ernzerhof, M.3
  • 22
    • 33645426115 scopus 로고
    • Efficient Pseudopotentials for Plane-Wave Calculations
    • Troullier, N.; Martins, J. L. Efficient Pseudopotentials for Plane-Wave Calculations. Phys. Rev. B 1991, 43, 1993-2006.
    • (1991) Phys. Rev. B , vol.43 , pp. 1993-2006
    • Troullier, N.1    Martins, J.L.2
  • 23
    • 20144374294 scopus 로고    scopus 로고
    • Fleming, S. D.; Rohl, A. L. GDIS: A Visualization Program for Molecular and Periodic Systems. Z. Kristallogr. 2005, 220, 580-584.
    • Fleming, S. D.; Rohl, A. L. GDIS: A Visualization Program for Molecular and Periodic Systems. Z. Kristallogr. 2005, 220, 580-584.


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.