DOI: 10.1007/978-94-007-4119-5_11. Ab Initio Calculations of SrTiO3 (111) Surfaces

Ab Initio Calculations of SrTiO3 (111) Surfaces

10.1007/978-94-007-4119-5_11

Crossref book-chapter

Springer Netherlands

NATO Science for Peace and Security Series B: Physics and Biophysics (297)

Bibliography

Eglitis, R. I. (2012). Ab Initio Calculations of SrTiO3 (111) Surfaces. Nanodevices and Nanomaterials for Ecological Security, 125â132.

Authors 1

R. I. Eglitis (first)

References 40 Referenced 2

Noguera C (1996) Physics and chemistry at oxide surfaces. Cambridge University Press, New York (10.1017/CBO9780511524301) / Physics and chemistry at oxide surfaces by C Noguera (1996)
Auciello O, Scott JF, Ramesh R (1998) The physics of ferroelectric memories. Phys Today July:22–24 (10.1063/1.882324)
Padilla J, Vanderbilt D (1998) Ab initio study of SrTiO3 surfaces. Surf Sci 418:64–70 (10.1016/S0039-6028(98)00670-0) / Surf Sci by J Padilla (1998)
Cheng C, Kunc K, Lee MH (2000) Structural relaxation and longitudinal dipole moment of SrTiO3 (001) (1 × 1) surfaces. Phys Rev B 62:10409–10418 (10.1103/PhysRevB.62.10409) / Phys Rev B by C Cheng (2000)
Heifets E, Eglitis RI, Kotomin EA, Maier J, Borstel G (2001) Ab initio modeling of surface structure of SrTiO3 perovskite crystals. Phys Rev B 64:235417 (10.1103/PhysRevB.64.235417) / Phys Rev B by E Heifets (2001)
Erdman N, Poeppelmeier K, Asta M, Warschkov O, Ellis DE, Marks L (2002) The structure and chemistry of the TiO2-rich surface of SrTiO3. Nature 419:55–57 (10.1038/nature01010) / Nature by N Erdman (2002)
Eglitis RI, Vanderbilt D (2008) First-principles calculations of atomic and electronic structure of SrTiO3 (001) and (011) surfaces. Phys Rev B 77:195408 (10.1103/PhysRevB.77.195408) / Phys Rev B by RI Eglitis (2008)
Kimura S, Yamauchi J, Tsukada M, Watanabe S (1995) First-principles study on electronic structure of the (001) surface of SrTiO3. Phys Rev B 51:11049–11054 (10.1103/PhysRevB.51.11049) / Phys Rev B by S Kimura (1995)
Li ZQ, Zhu JL, Wu CQ, Tang Z, Kawazoe Y (1998) Relaxation of TiO2- and SrO-terminated SrTiO3 (001) surfaces. Phys Rev B 58:8075–8078 (10.1103/PhysRevB.58.8075) / Phys Rev B by ZQ Li (1998)
Herger R, Willmott PR, Bunk O, Schlepütz CM, Patterson BD, Delley B (2007) Surface of strontium titanate. Phys Rev Lett 98:076102 (10.1103/PhysRevLett.98.076102) / Phys Rev Lett by R Herger (2007)
Heifets E, Eglitis RI, Kotomin EA, Maier J, Borstel G (2002) First-principles calculations for SrTiO3 (100) surface structure. Surf Sci 513:211–220 (10.1016/S0039-6028(02)01730-2) / Surf Sci by E Heifets (2002)
Johnston K, Castell MR, Paxton AT, Finnis MW (2004) SrTiO3 (001) (2x1) reconstructions: first-principles calculations of surface energy and atomic structure compared with scanning tunnelling microscopy. Phys Rev B 70:085415 (10.1103/PhysRevB.70.085415) / Phys Rev B by K Johnston (2004)
Piskunov S, Kotomin EA, Heifets E, Maier J, Eglitis RI, Borstel G (2005) Hybrid DFT calculations of the atomic and electronic structure for ABO3 perovskite (001) surfaces. Surf Sci 575:75–88 (10.1016/j.susc.2004.11.008) / Surf Sci by S Piskunov (2005)
Li YL, Choudhury S, Haeni JH, Biegalsky MD, Vasudevarao A, Sharan A, Ma HZ, Levy J, Gopalan V, Trolier-McKinstry S, Schlom DG, Jia QX, Chen LQ (2006) Phase transitions and domain structures in strained pseudocubic (100) SrTiO3 thin films. Phys Rev B 73:184112 (10.1103/PhysRevB.73.184112) / Phys Rev B by YL Li (2006)
Bickel N, Schmidt G, Heinz K, Müller K (1989) Ferroelectric relaxation of the SrTiO3 (100) surface. Phys Rev Lett 62:2009–2011 (10.1103/PhysRevLett.62.2009) / Phys Rev Lett by N Bickel (1989)
Hikita T, Hanada T, Kudo M, Kawai M (1993) Structure and electronic state of the TiO2 and SrO terminated SrTiO3 (100) surfaces. Surf Sci 287–288:377–381 (10.1016/0039-6028(93)90806-U) / Surf Sci by T Hikita (1993)
Kudo M, Hikita T, Hanada T, Sekine R, Kawai M (1994) Surface reactions at the controlled structure of SrTiO3 (001). Surf Interface Anal 22:412–416 (10.1002/sia.740220189) / Surf Interface Anal by M Kudo (1994)
Kido Y, Nishimura T, Hoshido Y, Mamba H (2000) Surface structures of SrTiO3 (001) and Ni/SrTiO3 (001) studied by medium-energy ion scattering and SR-photoelectron spectroscopy. Nucl Instrum Methods Phys Res B 161–163:371–376 (10.1016/S0168-583X(99)00715-6) / Nucl Instrum Methods Phys Res B by Y Kido (2000)
Ikeda A, Nishimura T, Morishita T, Kido Y (1999) Surface relaxation and rumpling of TiO2-terminated SrTiO3 (001) determined by medium ion scattering. Surf Sci 433–435:520–524 (10.1016/S0039-6028(99)00050-3) / Surf Sci by A Ikeda (1999)
Charlton G, Brennan S, Muryn CA, McGrath R, Norman D, Turner TS, Charlton G (2000) Surface relaxation of SrTiO3. Surf Sci 457:L376–L380 (10.1016/S0039-6028(00)00403-9) / Surf Sci by G Charlton (2000)
van der Heide PAW, Jiang QD, Kim YS, Rabalais JW (2001) X-ray photoelectron spectroscopic and ion scattering study of the SrTiO3 (001) surface. Surf Sci 473:59–70 (10.1016/S0039-6028(00)00954-7) / Surf Sci by PAW van der Heide (2001)
Maus-Friedrichs W, Frerichs M, Gunhold A, Krischok S, Kempter V, Bihlmayer G (2002) The characterization of SrTiO3 (001) with MIES, UPS(Hel) and first-principles calculations. Surf Sci 515:499–506 (10.1016/S0039-6028(02)01968-4) / Surf Sci by W Maus-Friedrichs (2002)
Bottin F, Finocchi F, Noguera C (2003) Stability and electronic structure of the (1x1) SrTiO3 (110) polar surfaces by first-principles calculations. Phys Rev B 68:035418 (10.1103/PhysRevB.68.035418) / Phys Rev B by F Bottin (2003)
Heifets E, Goddard WA III, Kotomin EA, Eglitis RI, Borstel G (2004) Ab initio calculations of the SrTiO3 (110) polar surface. Phys Rev B 69:035408 (10.1103/PhysRevB.69.035408) / Phys Rev B by E Heifets (2004)
Becke AD (1993) Density-functional thermochemistry. 3. The role of exact exchange. J Chem Phys 98:5648–5652 (10.1063/1.464913) / J Chem Phys by AD Becke (1993)
Perdew JP, Yue W (1986) Accurate and simple density functional for the electronic exchange energy: Generalized gradient approximation. Phys Rev B 33:8800–8802; (1989) Erratum: accurate and simple density functional for the electronic exchange energy: generalized gradient approximation 40:3399(E)-3399(E); Perdew JP, Wang Y (1992) Accurate and simple analytic representation of the electron-gas correlation energy. Phys Rev B 45:13244–13249 (10.1103/PhysRevB.33.8800) / Phys Rev B by JP Perdew (1986)
Enterkin JA, Subramanian AK, Russell BC, Castell MR, Poeppelmeier KR, Marks LD (2010) A homologous series of structures on the surface of SrTiO3 (110). Nat Mater 9:245–247 (10.1038/nmat2636) / Nat Mater by JA Enterkin (2010)
Tanaka H, Kawai T (1996) Surface structure of reduced SrTiO3 (111) observed by scanning tunnelling microscopy. Surf Sci 365:437–442 (10.1016/0039-6028(96)00739-X) / Surf Sci by H Tanaka (1996)
Chang J, Park YS, Kim SK (2008) Atomically flat single-terminated SrTiO3 (111) surface. Appl Phys Lett 92:152910 (10.1063/1.2913005) / Appl Phys Lett by J Chang (2008)
Pojani A, Finocchi F, Noguera C (1999) Polarity on the SrTiO3 (111) and (110) surfaces. Surf Sci 442:179–198 (10.1016/S0039-6028(99)00911-5) / Surf Sci by A Pojani (1999)
Saunders VR, Dovesi R, Roetti C, Causa M, Harrison NM, Orlando R, Zicovich-Wilson CM (2006) CRYSTAL-2006 User Manual. University of Torino, Torino / CRYSTAL-2006 User Manual by VR Saunders (2006)
Piskunov S, Heifets E, Eglitis RI, Borstel G (2004) Bulk properties and electronic structure of SrTiO3, BaTiO3, PbTiO3 perovskites: an ab initio HF/DFT study. Comput Mater Sci 29:165–178 (10.1016/j.commatsci.2003.08.036) / Comput Mater Sci by S Piskunov (2004)
Eglitis RI, Vanderbilt D (2008) Ab initio calculations of the atomic and electronic structure of CaTiO3 (001) and (011) surfaces. Phys Rev B 78:155420 (10.1103/PhysRevB.78.155420) / Phys Rev B by RI Eglitis (2008)
Lee C, Yang W, Parr RG (1988) Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density. Phys Rev B 37:785–789 (10.1103/PhysRevB.37.785) / Phys Rev B by C Lee (1988)
Hay PJ, Wadt WR (1984) Ab initio effective core potentials for molecular calculations. Potentials for main group elements Na to Bi. J Chem Phys 82:284–291 / Potentials for main group elements Na to Bi. J Chem Phys by PJ Hay (1984)
Hay PJ, Wadt WR (1985) Ab initio effective core potentials for molecular calculations. Potentials for K to Au including the outermost core orbitals. J Chem Phys 82:299–307 / Potentials for K to Au including the outermost core orbitals. J Chem Phys by PJ Hay (1985)
Monkhorst HJ, Pack JD (1976) Special points for Brillouin-zone integrations. Phys Rev B 13:5188–5192 (10.1103/PhysRevB.13.5188) / Phys Rev B by HJ Monkhorst (1976)
Hellwege KH, Hellwege AM (eds) (1969) Ferroelectrics and related substances, Landolt-Börnstein, New Series, Group III, vol 3. Springer, Berlin / Ferroelectrics and related substances, Landolt-Börnstein, New Series, Group III, vol 3 (1969)
Catlow CRA, Stoneham AM (1983) Ionicity in solids. J Phys C: Solid-State Phys 16:4321–4338 (10.1088/0022-3719/16/22/010) / J Phys C: Solid-State Phys by CRA Catlow (1983)
Bochicchio RC, Reale HF (1993) On the nature of crystalline bonding: extension of statistical population analysis to two- and three- dimensional crystalline systems. J Phys B: At Mol Opt Phys 26:4871–4883 (10.1088/0953-4075/26/24/018) / J Phys B: At Mol Opt Phys by RC Bochicchio (1993)

Dates

Type	When
Created	13 years, 3 months ago (May 4, 2012, 3:13 a.m.)
Deposited	2 years, 7 months ago (Jan. 19, 2023, 12:33 a.m.)
Indexed	5 months, 1 week ago (March 27, 2025, 4:04 a.m.)
Issued	13 years, 8 months ago (Jan. 1, 2012)
Published	13 years, 8 months ago (Jan. 1, 2012)
Published Online	13 years, 5 months ago (March 23, 2012)
Published Print	13 years, 8 months ago (Jan. 1, 2012)

Funders 0

None

BibTeX

@inbook{Eglitis_2012, title={Ab Initio Calculations of SrTiO3 (111) Surfaces}, ISBN={9789400741195}, ISSN={1874-6535}, url={http://dx.doi.org/10.1007/978-94-007-4119-5_11}, DOI={10.1007/978-94-007-4119-5_11}, booktitle={Nanodevices and Nanomaterials for Ecological Security}, publisher={Springer Netherlands}, author={Eglitis, R. I.}, year={2012}, pages={125–132} }

JSON

{
  "indexed": {
    "date-parts": [
      [
        2025,
        3,
        27
      ]
    ],
    "date-time": "2025-03-27T08:04:43Z",
    "timestamp": 1743062683394,
    "version": "3.40.3"
  },
  "publisher-location": "Dordrecht",
  "reference-count": 40,
  "publisher": "Springer Netherlands",
  "isbn-type": [
    {
      "type": "print",
      "value": "9789400741188"
    },
    {
      "type": "electronic",
      "value": "9789400741195"
    }
  ],
  "license": [
    {
      "start": {
        "date-parts": [
          [
            2012,
            1,
            1
          ]
        ],
        "date-time": "2012-01-01T00:00:00Z",
        "timestamp": 1325376000000
      },
      "content-version": "tdm",
      "delay-in-days": 0,
      "URL": "https://www.springernature.com/gp/researchers/text-and-data-mining"
    },
    {
      "start": {
        "date-parts": [
          [
            2012,
            1,
            1
          ]
        ],
        "date-time": "2012-01-01T00:00:00Z",
        "timestamp": 1325376000000
      },
      "content-version": "vor",
      "delay-in-days": 0,
      "URL": "https://www.springernature.com/gp/researchers/text-and-data-mining"
    }
  ],
  "content-domain": {
    "domain": [
      "link.springer.com"
    ],
    "crossmark-restriction": false
  },
  "published-print": {
    "date-parts": [
      [
        2012
      ]
    ]
  },
  "DOI": "10.1007/978-94-007-4119-5_11",
  "type": "book-chapter",
  "created": {
    "date-parts": [
      [
        2012,
        5,
        4
      ]
    ],
    "date-time": "2012-05-04T07:13:53Z",
    "timestamp": 1336115633000
  },
  "page": "125-132",
  "update-policy": "https://doi.org/10.1007/springer_crossmark_policy",
  "source": "Crossref",
  "is-referenced-by-count": 2,
  "title": "Ab Initio Calculations of SrTiO3 (111) Surfaces",
  "prefix": "10.1007",
  "author": [
    {
      "given": "R. I.",
      "family": "Eglitis",
      "sequence": "first",
      "affiliation": []
    }
  ],
  "member": "297",
  "published-online": {
    "date-parts": [
      [
        2012,
        3,
        23
      ]
    ]
  },
  "reference": [
    {
      "key": "11_CR1_11",
      "doi-asserted-by": "publisher",
      "DOI": "10.1017/CBO9780511524301",
      "volume-title": "Physics and chemistry at oxide surfaces",
      "author": "C Noguera",
      "year": "1996",
      "unstructured": "Noguera C (1996) Physics and chemistry at oxide surfaces. Cambridge University Press, New York"
    },
    {
      "key": "11_CR2_11",
      "doi-asserted-by": "crossref",
      "unstructured": "Auciello O, Scott JF, Ramesh R (1998) The physics of ferroelectric memories. Phys Today July:22\u201324",
      "DOI": "10.1063/1.882324"
    },
    {
      "key": "11_CR3_11",
      "doi-asserted-by": "publisher",
      "first-page": "64",
      "DOI": "10.1016/S0039-6028(98)00670-0",
      "volume": "418",
      "author": "J Padilla",
      "year": "1998",
      "unstructured": "Padilla J, Vanderbilt D (1998) Ab initio study of SrTiO3 surfaces. Surf Sci 418:64\u201370",
      "journal-title": "Surf Sci"
    },
    {
      "key": "11_CR4_11",
      "doi-asserted-by": "publisher",
      "first-page": "10409",
      "DOI": "10.1103/PhysRevB.62.10409",
      "volume": "62",
      "author": "C Cheng",
      "year": "2000",
      "unstructured": "Cheng C, Kunc K, Lee MH (2000) Structural relaxation and longitudinal dipole moment of SrTiO3 (001) (1 \u00d7 1) surfaces. Phys Rev B 62:10409\u201310418",
      "journal-title": "Phys Rev B"
    },
    {
      "key": "11_CR5_11",
      "doi-asserted-by": "publisher",
      "first-page": "235417",
      "DOI": "10.1103/PhysRevB.64.235417",
      "volume": "64",
      "author": "E Heifets",
      "year": "2001",
      "unstructured": "Heifets E, Eglitis RI, Kotomin EA, Maier J, Borstel G (2001) Ab initio modeling of surface structure of SrTiO3 perovskite crystals. Phys Rev B 64:235417",
      "journal-title": "Phys Rev B"
    },
    {
      "key": "11_CR6_11",
      "doi-asserted-by": "publisher",
      "first-page": "55",
      "DOI": "10.1038/nature01010",
      "volume": "419",
      "author": "N Erdman",
      "year": "2002",
      "unstructured": "Erdman N, Poeppelmeier K, Asta M, Warschkov O, Ellis DE, Marks L (2002) The structure and chemistry of the TiO2-rich surface of SrTiO3. Nature 419:55\u201357",
      "journal-title": "Nature"
    },
    {
      "key": "11_CR7_11",
      "doi-asserted-by": "publisher",
      "first-page": "195408",
      "DOI": "10.1103/PhysRevB.77.195408",
      "volume": "77",
      "author": "RI Eglitis",
      "year": "2008",
      "unstructured": "Eglitis RI, Vanderbilt D (2008) First-principles calculations of atomic and electronic structure of SrTiO3 (001) and (011) surfaces. Phys Rev B 77:195408",
      "journal-title": "Phys Rev B"
    },
    {
      "key": "11_CR8_11",
      "doi-asserted-by": "publisher",
      "first-page": "11049",
      "DOI": "10.1103/PhysRevB.51.11049",
      "volume": "51",
      "author": "S Kimura",
      "year": "1995",
      "unstructured": "Kimura S, Yamauchi J, Tsukada M, Watanabe S (1995) First-principles study on electronic structure of the (001) surface of SrTiO3. Phys Rev B 51:11049\u201311054",
      "journal-title": "Phys Rev B"
    },
    {
      "key": "11_CR9_11",
      "doi-asserted-by": "publisher",
      "first-page": "8075",
      "DOI": "10.1103/PhysRevB.58.8075",
      "volume": "58",
      "author": "ZQ Li",
      "year": "1998",
      "unstructured": "Li ZQ, Zhu JL, Wu CQ, Tang Z, Kawazoe Y (1998) Relaxation of TiO2- and SrO-terminated SrTiO3 (001) surfaces. Phys Rev B 58:8075\u20138078",
      "journal-title": "Phys Rev B"
    },
    {
      "key": "11_CR10_11",
      "doi-asserted-by": "publisher",
      "first-page": "076102",
      "DOI": "10.1103/PhysRevLett.98.076102",
      "volume": "98",
      "author": "R Herger",
      "year": "2007",
      "unstructured": "Herger R, Willmott PR, Bunk O, Schlep\u00fctz CM, Patterson BD, Delley B (2007) Surface of strontium titanate. Phys Rev Lett 98:076102",
      "journal-title": "Phys Rev Lett"
    },
    {
      "key": "11_CR11_11",
      "doi-asserted-by": "publisher",
      "first-page": "211",
      "DOI": "10.1016/S0039-6028(02)01730-2",
      "volume": "513",
      "author": "E Heifets",
      "year": "2002",
      "unstructured": "Heifets E, Eglitis RI, Kotomin EA, Maier J, Borstel G (2002) First-principles calculations for SrTiO3 (100) surface structure. Surf Sci 513:211\u2013220",
      "journal-title": "Surf Sci"
    },
    {
      "key": "11_CR12_11",
      "doi-asserted-by": "publisher",
      "first-page": "085415",
      "DOI": "10.1103/PhysRevB.70.085415",
      "volume": "70",
      "author": "K Johnston",
      "year": "2004",
      "unstructured": "Johnston K, Castell MR, Paxton AT, Finnis MW (2004) SrTiO3 (001) (2x1) reconstructions: first-principles calculations of surface energy and atomic structure compared with scanning tunnelling microscopy. Phys Rev B 70:085415",
      "journal-title": "Phys Rev B"
    },
    {
      "key": "11_CR13_11",
      "doi-asserted-by": "publisher",
      "first-page": "75",
      "DOI": "10.1016/j.susc.2004.11.008",
      "volume": "575",
      "author": "S Piskunov",
      "year": "2005",
      "unstructured": "Piskunov S, Kotomin EA, Heifets E, Maier J, Eglitis RI, Borstel G (2005) Hybrid DFT calculations of the atomic and electronic structure for ABO3 perovskite (001) surfaces. Surf Sci 575:75\u201388",
      "journal-title": "Surf Sci"
    },
    {
      "key": "11_CR14_11",
      "doi-asserted-by": "publisher",
      "first-page": "184112",
      "DOI": "10.1103/PhysRevB.73.184112",
      "volume": "73",
      "author": "YL Li",
      "year": "2006",
      "unstructured": "Li YL, Choudhury S, Haeni JH, Biegalsky MD, Vasudevarao A, Sharan A, Ma HZ, Levy J, Gopalan V, Trolier-McKinstry S, Schlom DG, Jia QX, Chen LQ (2006) Phase transitions and domain structures in strained pseudocubic (100) SrTiO3 thin films. Phys Rev B 73:184112",
      "journal-title": "Phys Rev B"
    },
    {
      "key": "11_CR15_11",
      "doi-asserted-by": "publisher",
      "first-page": "2009",
      "DOI": "10.1103/PhysRevLett.62.2009",
      "volume": "62",
      "author": "N Bickel",
      "year": "1989",
      "unstructured": "Bickel N, Schmidt G, Heinz K, M\u00fcller K (1989) Ferroelectric relaxation of the SrTiO3 (100) surface. Phys Rev Lett 62:2009\u20132011",
      "journal-title": "Phys Rev Lett"
    },
    {
      "key": "11_CR16_11",
      "doi-asserted-by": "publisher",
      "first-page": "377",
      "DOI": "10.1016/0039-6028(93)90806-U",
      "volume": "287\u2013288",
      "author": "T Hikita",
      "year": "1993",
      "unstructured": "Hikita T, Hanada T, Kudo M, Kawai M (1993) Structure and electronic state of the TiO2 and SrO terminated SrTiO3 (100) surfaces. Surf Sci 287\u2013288:377\u2013381",
      "journal-title": "Surf Sci"
    },
    {
      "key": "11_CR17_11",
      "doi-asserted-by": "publisher",
      "first-page": "412",
      "DOI": "10.1002/sia.740220189",
      "volume": "22",
      "author": "M Kudo",
      "year": "1994",
      "unstructured": "Kudo M, Hikita T, Hanada T, Sekine R, Kawai M (1994) Surface reactions at the controlled structure of SrTiO3 (001). Surf Interface Anal 22:412\u2013416",
      "journal-title": "Surf Interface Anal"
    },
    {
      "key": "11_CR18_11",
      "doi-asserted-by": "publisher",
      "first-page": "371",
      "DOI": "10.1016/S0168-583X(99)00715-6",
      "volume": "161\u2013163",
      "author": "Y Kido",
      "year": "2000",
      "unstructured": "Kido Y, Nishimura T, Hoshido Y, Mamba H (2000) Surface structures of SrTiO3 (001) and Ni/SrTiO3 (001) studied by medium-energy ion scattering and SR-photoelectron spectroscopy. Nucl Instrum Methods Phys Res B 161\u2013163:371\u2013376",
      "journal-title": "Nucl Instrum Methods Phys Res B"
    },
    {
      "key": "11_CR19_11",
      "doi-asserted-by": "publisher",
      "first-page": "520",
      "DOI": "10.1016/S0039-6028(99)00050-3",
      "volume": "433\u2013435",
      "author": "A Ikeda",
      "year": "1999",
      "unstructured": "Ikeda A, Nishimura T, Morishita T, Kido Y (1999) Surface relaxation and rumpling of TiO2-terminated SrTiO3 (001) determined by medium ion scattering. Surf Sci 433\u2013435:520\u2013524",
      "journal-title": "Surf Sci"
    },
    {
      "key": "11_CR20_11",
      "doi-asserted-by": "publisher",
      "first-page": "L376",
      "DOI": "10.1016/S0039-6028(00)00403-9",
      "volume": "457",
      "author": "G Charlton",
      "year": "2000",
      "unstructured": "Charlton G, Brennan S, Muryn CA, McGrath R, Norman D, Turner TS, Charlton G (2000) Surface relaxation of SrTiO3. Surf Sci 457:L376\u2013L380",
      "journal-title": "Surf Sci"
    },
    {
      "key": "11_CR21_11",
      "doi-asserted-by": "publisher",
      "first-page": "59",
      "DOI": "10.1016/S0039-6028(00)00954-7",
      "volume": "473",
      "author": "PAW van der Heide",
      "year": "2001",
      "unstructured": "van der Heide PAW, Jiang QD, Kim YS, Rabalais JW (2001) X-ray photoelectron spectroscopic and ion scattering study of the SrTiO3 (001) surface. Surf Sci 473:59\u201370",
      "journal-title": "Surf Sci"
    },
    {
      "key": "11_CR22_11",
      "doi-asserted-by": "publisher",
      "first-page": "499",
      "DOI": "10.1016/S0039-6028(02)01968-4",
      "volume": "515",
      "author": "W Maus-Friedrichs",
      "year": "2002",
      "unstructured": "Maus-Friedrichs W, Frerichs M, Gunhold A, Krischok S, Kempter V, Bihlmayer G (2002) The characterization of SrTiO3 (001) with MIES, UPS(Hel) and first-principles calculations. Surf Sci 515:499\u2013506",
      "journal-title": "Surf Sci"
    },
    {
      "key": "11_CR23_11",
      "doi-asserted-by": "publisher",
      "first-page": "035418",
      "DOI": "10.1103/PhysRevB.68.035418",
      "volume": "68",
      "author": "F Bottin",
      "year": "2003",
      "unstructured": "Bottin F, Finocchi F, Noguera C (2003) Stability and electronic structure of the (1x1) SrTiO3 (110) polar surfaces by first-principles calculations. Phys Rev B 68:035418",
      "journal-title": "Phys Rev B"
    },
    {
      "key": "11_CR24_11",
      "doi-asserted-by": "publisher",
      "first-page": "035408",
      "DOI": "10.1103/PhysRevB.69.035408",
      "volume": "69",
      "author": "E Heifets",
      "year": "2004",
      "unstructured": "Heifets E, Goddard WA III, Kotomin EA, Eglitis RI, Borstel G (2004) Ab initio calculations of the SrTiO3 (110) polar surface. Phys Rev B 69:035408",
      "journal-title": "Phys Rev B"
    },
    {
      "key": "11_CR25_11",
      "doi-asserted-by": "publisher",
      "first-page": "5648",
      "DOI": "10.1063/1.464913",
      "volume": "98",
      "author": "AD Becke",
      "year": "1993",
      "unstructured": "Becke AD (1993) Density-functional thermochemistry. 3. The role of exact exchange. J Chem Phys 98:5648\u20135652",
      "journal-title": "J Chem Phys"
    },
    {
      "key": "11_CR26_11",
      "doi-asserted-by": "crossref",
      "first-page": "8800",
      "DOI": "10.1103/PhysRevB.33.8800",
      "volume": "33",
      "author": "JP Perdew",
      "year": "1986",
      "unstructured": "Perdew JP, Yue W (1986) Accurate and simple density functional for the electronic exchange energy: Generalized gradient approximation. Phys Rev B 33:8800\u20138802; (1989) Erratum: accurate and simple density functional for the electronic exchange energy: generalized gradient approximation 40:3399(E)-3399(E); Perdew JP, Wang Y (1992) Accurate and simple analytic representation of the electron-gas correlation energy. Phys Rev B 45:13244\u201313249",
      "journal-title": "Phys Rev B"
    },
    {
      "key": "11_CR27_11",
      "doi-asserted-by": "crossref",
      "first-page": "245",
      "DOI": "10.1038/nmat2636",
      "volume": "9",
      "author": "JA Enterkin",
      "year": "2010",
      "unstructured": "Enterkin JA, Subramanian AK, Russell BC, Castell MR, Poeppelmeier KR, Marks LD (2010) A homologous series of structures on the surface of SrTiO3 (110). Nat Mater 9:245\u2013247",
      "journal-title": "Nat Mater"
    },
    {
      "key": "11_CR28_11",
      "doi-asserted-by": "publisher",
      "first-page": "437",
      "DOI": "10.1016/0039-6028(96)00739-X",
      "volume": "365",
      "author": "H Tanaka",
      "year": "1996",
      "unstructured": "Tanaka H, Kawai T (1996) Surface structure of reduced SrTiO3 (111) observed by scanning tunnelling microscopy. Surf Sci 365:437\u2013442",
      "journal-title": "Surf Sci"
    },
    {
      "key": "11_CR29_11",
      "doi-asserted-by": "publisher",
      "first-page": "152910",
      "DOI": "10.1063/1.2913005",
      "volume": "92",
      "author": "J Chang",
      "year": "2008",
      "unstructured": "Chang J, Park YS, Kim SK (2008) Atomically flat single-terminated SrTiO3 (111) surface. Appl Phys Lett 92:152910",
      "journal-title": "Appl Phys Lett"
    },
    {
      "key": "11_CR30_11",
      "doi-asserted-by": "publisher",
      "first-page": "179",
      "DOI": "10.1016/S0039-6028(99)00911-5",
      "volume": "442",
      "author": "A Pojani",
      "year": "1999",
      "unstructured": "Pojani A, Finocchi F, Noguera C (1999) Polarity on the SrTiO3 (111) and (110) surfaces. Surf Sci 442:179\u2013198",
      "journal-title": "Surf Sci"
    },
    {
      "key": "11_CR31_11",
      "volume-title": "CRYSTAL-2006 User Manual",
      "author": "VR Saunders",
      "year": "2006",
      "unstructured": "Saunders VR, Dovesi R, Roetti C, Causa M, Harrison NM, Orlando R, Zicovich-Wilson CM (2006) CRYSTAL-2006 User Manual. University of Torino, Torino"
    },
    {
      "key": "11_CR32_11",
      "doi-asserted-by": "publisher",
      "first-page": "165",
      "DOI": "10.1016/j.commatsci.2003.08.036",
      "volume": "29",
      "author": "S Piskunov",
      "year": "2004",
      "unstructured": "Piskunov S, Heifets E, Eglitis RI, Borstel G (2004) Bulk properties and electronic structure of SrTiO3, BaTiO3, PbTiO3 perovskites: an ab initio HF/DFT study. Comput Mater Sci 29:165\u2013178",
      "journal-title": "Comput Mater Sci"
    },
    {
      "key": "11_CR33_11",
      "doi-asserted-by": "publisher",
      "first-page": "155420",
      "DOI": "10.1103/PhysRevB.78.155420",
      "volume": "78",
      "author": "RI Eglitis",
      "year": "2008",
      "unstructured": "Eglitis RI, Vanderbilt D (2008) Ab initio calculations of the atomic and electronic structure of CaTiO3 (001) and (011) surfaces. Phys Rev B 78:155420",
      "journal-title": "Phys Rev B"
    },
    {
      "key": "11_CR34_11",
      "doi-asserted-by": "publisher",
      "first-page": "785",
      "DOI": "10.1103/PhysRevB.37.785",
      "volume": "37",
      "author": "C Lee",
      "year": "1988",
      "unstructured": "Lee C, Yang W, Parr RG (1988) Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density. Phys Rev B 37:785\u2013789",
      "journal-title": "Phys Rev B"
    },
    {
      "key": "11_CR35_11",
      "first-page": "284",
      "volume": "82",
      "author": "PJ Hay",
      "year": "1984",
      "unstructured": "Hay PJ, Wadt WR (1984) Ab initio effective core potentials for molecular calculations. Potentials for main group elements Na to Bi. J Chem Phys 82:284\u2013291",
      "journal-title": "Potentials for main group elements Na to Bi. J Chem Phys"
    },
    {
      "key": "11_CR36_11",
      "first-page": "299",
      "volume": "82",
      "author": "PJ Hay",
      "year": "1985",
      "unstructured": "Hay PJ, Wadt WR (1985) Ab initio effective core potentials for molecular calculations. Potentials for K to Au including the outermost core orbitals. J Chem Phys 82:299\u2013307",
      "journal-title": "Potentials for K to Au including the outermost core orbitals. J Chem Phys"
    },
    {
      "key": "11_CR37_11",
      "doi-asserted-by": "publisher",
      "first-page": "5188",
      "DOI": "10.1103/PhysRevB.13.5188",
      "volume": "13",
      "author": "HJ Monkhorst",
      "year": "1976",
      "unstructured": "Monkhorst HJ, Pack JD (1976) Special points for Brillouin-zone integrations. Phys Rev B 13:5188\u20135192",
      "journal-title": "Phys Rev B"
    },
    {
      "volume-title": "Ferroelectrics and related substances, Landolt-B\u00f6rnstein, New Series, Group III, vol 3",
      "year": "1969",
      "key": "11_CR38_11",
      "unstructured": "Hellwege KH, Hellwege AM (eds) (1969) Ferroelectrics and related substances, Landolt-B\u00f6rnstein, New Series, Group III, vol 3. Springer, Berlin"
    },
    {
      "key": "11_CR39_11",
      "doi-asserted-by": "publisher",
      "first-page": "4321",
      "DOI": "10.1088/0022-3719/16/22/010",
      "volume": "16",
      "author": "CRA Catlow",
      "year": "1983",
      "unstructured": "Catlow CRA, Stoneham AM (1983) Ionicity in solids. J Phys C: Solid-State Phys 16:4321\u20134338",
      "journal-title": "J Phys C: Solid-State Phys"
    },
    {
      "key": "11_CR40_11",
      "doi-asserted-by": "publisher",
      "first-page": "4871",
      "DOI": "10.1088/0953-4075/26/24/018",
      "volume": "26",
      "author": "RC Bochicchio",
      "year": "1993",
      "unstructured": "Bochicchio RC, Reale HF (1993) On the nature of crystalline bonding: extension of statistical population analysis to two- and three- dimensional crystalline systems. J Phys B: At Mol Opt Phys 26:4871\u20134883",
      "journal-title": "J Phys B: At Mol Opt Phys"
    }
  ],
  "container-title": "NATO Science for Peace and Security Series B: Physics and Biophysics",
  "original-title": [],
  "language": "en",
  "link": [
    {
      "URL": "https://link.springer.com/content/pdf/10.1007/978-94-007-4119-5_11",
      "content-type": "unspecified",
      "content-version": "vor",
      "intended-application": "similarity-checking"
    }
  ],
  "deposited": {
    "date-parts": [
      [
        2023,
        1,
        19
      ]
    ],
    "date-time": "2023-01-19T05:33:20Z",
    "timestamp": 1674106400000
  },
  "score": 1,
  "resource": {
    "primary": {
      "URL": "https://link.springer.com/10.1007/978-94-007-4119-5_11"
    }
  },
  "subtitle": [],
  "short-title": [],
  "issued": {
    "date-parts": [
      [
        2012
      ]
    ]
  },
  "ISBN": [
    "9789400741188",
    "9789400741195"
  ],
  "references-count": 40,
  "URL": "http://dx.doi.org/10.1007/978-94-007-4119-5_11",
  "relation": {},
  "ISSN": [
    "1874-6500",
    "1874-6535"
  ],
  "subject": [],
  "published": {
    "date-parts": [
      [
        2012
      ]
    ]
  },
  "assertion": [
    {
      "value": "23 March 2012",
      "order": 1,
      "name": "first_online",
      "label": "First Online",
      "group": {
        "name": "ChapterHistory",
        "label": "Chapter History"
      }
    }
  ]
}