Publications for Sergey Simak
Co-author map based on ISI articles 2007-

Keywords

temperatures temperature solid principles ni magnetic mae lattice iron initio gpa first-principles fe energy electronic earths cubic bcc alloys ab

Journal Articles

Annop Ektarawong, Sergey Simak, Lars Hultman, Jens Birch and Björn Alling
  First-principles study of configurational disorder in B4C using a superatom-special quasirandom structure method
  Physical Review B. Condensed Matter and Materials Physics, 2014, 90(2), 024204.
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Weiming M. Xu, Eran Greenberg, Gregory Kh. Rozenberg, Moshe P. Pasternak, Elena Bykova, Tiziana Boffa-Ballaran, Leonid Dubrovinsky, Vitali Prakapenka, Michael Hanfland, Olga Vekilova, Sergey Simak, Igor Abrikosov and R. Ruffer
  Pressure-induced hydrogen bond symmetrization in iron oxyhydroxide
  Physical Review Letters, 2013, 111(17), .
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 Web of Science® Times Cited: 3

I. Sergueev, Leonid Dubrovinsky, Marcus Ekholm, Olga Vekilova, A. I. Chumakov, M. Zając, V. Potapkin, I. Kantor, S. Bornemann, H. Ebert, Sergey Simak, Igor Abrikosov and R. Ruffer
  Hyperfine Splitting and Room-Temperature Ferromagnetism of Ni at Multimegabar Pressure
  Physical Review Letters, 2013, 111(15), .
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 Web of Science® Times Cited: 2

Björn Alling, Ali Khatibi, Sergey Simak, Per Eklund and Lars Hultman
  Theoretical investigation of cubic B1-like and corundum (Cr1−xAlx)2O3 solid solutions
  Journal of Vacuum Science & Technology. A. Vacuum, Surfaces, and Films, 2013, 31(3), .
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 Web of Science® Times Cited: 1

Olle Hellman, Peter Steneteg, Igor Abrikosov and Sergey Simak
  Temperature dependent effective potential method for accurate free energy calculations of solids
  Physical Review B. Condensed Matter and Materials Physics, 2013, 87(10), .
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 Web of Science® Times Cited: 7

L V. Pourovskii, T Miyake, Sergey Simak, A V. Ruban, L Dubrovinsky and Igor Abrikosov
  Electronic properties and magnetism of iron at the Earth's inner core conditions
  Physical Review B. Condensed Matter and Materials Physics, 2013, 87(11), .
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 Web of Science® Times Cited: 7

Olga Vekilova, Sergey Simak, A V Ponomareva and Igor Abrikosov
  Influence of Ni on the lattice stability of Fe-Ni alloys at multimegabar pressures
  Physical Review B. Condensed Matter and Materials Physics, 2012, 86(22), 224107.

Olle Hellman, N V Skorodumova and Sergey Simak
  Charge Redistribution Mechanisms of Ceria Reduction
  Physical Review Letters, 2012, 108(13), 135504.
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 Web of Science® Times Cited: 12

Olle Hellman, Igor Abrikosov and Sergey Simak
  Lattice dynamics of anharmonic solids from first principles
  Physical Review B. Condensed Matter and Materials Physics, 2011, 84(18), 180301.
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 Web of Science® Times Cited: 20

Nina J Lane, Sergey Simak, Arkady Mikhaylushkin, Igor Abrikosov, Lars Hultman and Michel W Barsoum
  First-principles study of dislocations in hcp metals through the investigation of the (11(2)over-bar1) twin boundary
  Physical Review B. Condensed Matter and Materials Physics, 2011, 84(18), 184101.
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 Web of Science® Times Cited: 5

A V Ponomareva, A V Ruban, Olga Vekilova, Sergey Simak and Igor Abrikosov
  Effect of pressure on phase stability in Fe-Cr alloys
  Physical Review B. Condensed Matter and Materials Physics, 2011, 84(9), 094422.
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 Web of Science® Times Cited: 5

Marcus Ekholm, Arkady Mikhaylushkin, Sergey Simak, B Johansson and Igor Abrikosov
  Configurational thermodynamics of Fe-Ni alloys at Earths core conditions
  Earth and Planetary Science Letters, 2011, 308(1-2), 90-96.
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 Web of Science® Times Cited: 5

Eyvas Isaev, Sergey Simak, Arkady Mikhaylushkin, Yu. Kh. Vekilov, E. Yu. Zarechnaya, L. Dubrovinsky, N. Dubrovinskaia, M. Merlini, M. Hanfland and Igor Abrikosov
  Impact of lattice vibrations on equation of state of the hardest boron phase
  Physical Review B. Condensed Matter and Materials Physics, 2011, 83(13), 132106.
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 Web of Science® Times Cited: 6

Swastik Mondal, Sander van Smaalen, Andreas Schoenleber, Yaroslav Filinchuk, Dmitry Chernyshov, Sergey Simak, Arkady Mikhaylushkin, Igor Abrikosov, Evgeniya Zarechnaya, Leonid Dubrovinsky and Natalia Dubrovinskaia
  Electron-Deficient and Polycenter Bonds in the High-Pressure gamma-B-28 Phase of Boron
  PHYSICAL REVIEW LETTERS, 2011, 106(21), 215502.
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 Web of Science® Times Cited: 11

Johanna Rosén, Martin Dahlqvist, Sergey Simak, D R McKenzie and M M M Bilek
  Oxygen incorporation in Ti2AlC: Tuning of anisotropic conductivity
  APPLIED PHYSICS LETTERS, 2010, 97(7), 073103.
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 Web of Science® Times Cited: 11

L. Burakovsky, S. P. Chen, D. L. Preston, A. B. Belonoshko, A. Rosengren, Arkady Mikhaylushkin, Sergey Simak and J. A. Moriarty
  High-Pressure-High-Temperature Polymorphism in Ta: Resolving an Ongoing Experimental Controversy
  Physical Review Letters, 2010, 104(25), 255702.
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 Web of Science® Times Cited: 29

Maurizio Mattesini, Anatoly B Belonoshko, Elisa Buforn, Maria Ramirez, Sergey Simak, Agustin Udias, Ho-Kwang Mao and Rajeev Ahuja
  Hemispherical anisotropic patterns of the Earths inner core
  PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 2010, 107(21), 9507-9512.
 Web of Science® Times Cited: 12

A B Belonoshko, P M Derlet, Arkady Mikhaylushkin, Sergey Simak, Olle Hellman, L Burakovsky, D C Swift and B Johansson
  Quenching of bcc-Fe from high to room temperature at high-pressure conditions: a molecular dynamics simulation
  NEW JOURNAL OF PHYSICS, 2009, 11, 093039.
 Web of Science® Times Cited: 12

Olga Vekilova, D I Bazhanov, Sergey Simak and Igor Abrikosov
  First-principles study of vacancy-hydrogen interaction in Pd
  PHYSICAL REVIEW B, 2009, 80(2), 024101.
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 Web of Science® Times Cited: 12

Arkady Mikhaylushkin, Carina Höglund, Jens Birch, Zs Czigany, Lars Hultman, Sergey Simak, Björn Alling, Ferenc Tasnadi and Igor Abrikosov
  Stability of the ternary perovskites Sc3EN (E=B,Al,Ga,In) from first principles
  PHYSICAL REVIEW B, 2009, 79(13), 134107.
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 Web of Science® Times Cited: 9

Arkady Mikhaylushkin, Igor Abrikosov, A B Belonoshko, B Johansson and Sergey Simak
  Instability of the body-centered tetragonal phase of iron under extreme conditions
  PHYSICAL REVIEW B, 2009, 79(13), 132106.
 Web of Science® Times Cited: 3

E Yu Zarechnaya, L Dubrovinsky, N Dubrovinskaia, Y Filinchuk, D Chernyshov, V Dmitriev, N Miyajima, A El Goresy, H F Braun, I Kantor, A Kantor, V Prakapenka, M Hanfland, Arkady Mikhaylushkin, Igor Abrikosov and Sergey Simak
  Superhard Semiconducting Optically Transparent High Pressure Phase of Boron
  PHYSICAL REVIEW LETTERS, 2009, 102(18), 185501.
 Web of Science® Times Cited: 58

Arkady Mikhaylushkin, Sergey Simak, L. Burakovsky, S.P. Chen, B. Johansson, D.L. Preston, D.C. Swift and A.B. Belonoshko
  Reply on Comment on "Molybdenum at High Pressure and Temperature: Melting from Another Solid Phase" in Physical review letters, vol 101, issue 4, pp 049602
  Physical Review Letters, 2008, 101(4), 049602-1-049602-1.
 Web of Science® Times Cited: 13

A.B. Belonoshko, L. Burakovsky, S.P. Chen, B. Johansson, Arkady Mikhaylushkin, D.L. Preston, Sergey Simak and D.C. Swift
  Molybdenum at High Pressure and Temperature: Melting from Another Solid Phase
  Physical review letters / publ. by the American Physical Society, 2008, 100(13), 135701-1-135701-4.
 Web of Science® Times Cited: 59

E.Yu. Zarechnaya, E.I. Isaev, Sergey Simak, Yu. Kh. Vekilov, L.S. Dubrovinsky, N.A. Dubrovinskaia and Igor Abrikosov
  Ground-State Properties of Boron-Doped Diamond
  Journal of Experimental and Theoretical Physics, 2008, 106, 781-787.
 Web of Science® Times Cited: 1

Arkady S Mikhaylushkin, Toyoto Sato, Stefan Carlson, Sergei I Simak and Ulrich Häussermann
  High-pressure structural behavior of large-void CoSn-type intermetallics: Experiments and first-principles calculations
  Physical Review B. Condensed Matter and Materials Physics, 2008, 77(1), 014102.
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 Web of Science® Times Cited: 4

E. Yu. Zarechnaya, N.V. Skorodumova, Sergey.I. Simak, B. Johansson and Eyvas I. Isaev
  Theoretical study of linear monoatomic nanowires, dimer and bulk of Cu, Ag, Au, Ni, Pd and Pt
  Computational materials science, 2008, 43(3), 522-530.
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 Web of Science® Times Cited: 17

Arkady Mikhaylushkin, Sergey Simak and Igor Abrikosov
  Voyage to the Earth's Deep Interior
  NCS News, 2008, (3), 3-5.

Sergey Simak and A.V. Ruban
  Comment on "Symmetry and stability of d plutonium: The influence of electronic structure"
  Physical Review Letters, 2007, 99(1), 019703.
 Web of Science® Times Cited: 3

L. Dubrovinsky, N. Dubrovinskaia, O. Narygina, I. Kantor, A. Kuznetzov, V. B. Prakapenka, L. Vitos, B. Johansson, Arkady Mikhaylushkin, Sergey Simak and Igor Abrikosov
  Body-Centered Cubic Iron-Nickel Alloy in Earth's Core
  Science / American Association for the Advancement of Science, 2007, Vol. 316. no. 5833, 1880-1883.
 Web of Science® Times Cited: 98

Sergey Simak, Igor Abrikosov, L. Dubrovinsky, N. Dubrovinskaia, W. A. Crichton, A. S. Mikhaylushkin, J. S. de Almeida, R. Ahuja, W. Luo and B. Johansson
  Noblest of All Metals Is Structurally Unstable at High Pressure
  Physical review letters / publ. by the American Physical Society, 2007, 98, 045503-1-045503-4.
 Web of Science® Times Cited: 27

Arkady Mikhaylushkin, Sergey Simak, B. Johansson and U. Häussermann
  High-pressure behavior of phosphorus from first principles calculations
  Physical review. B, Condensed matter and materials physics, 2007, 76, 092103-1-092103-4.
 Web of Science® Times Cited: 7

D.A. Andersson, Sergey Simak, N.V. Skorodumova, Igor Abrikosov and B. Johansson
  Theoretical study of CeO2 doped with tetravalent ions
  Physical review. B, Condensed matter and materials physics, 2007, 76, 1741191-17411910.
 Web of Science® Times Cited: 15

Arkady Mikhaylushkin, Sergey Simak, Leonid Dubrovinsky, N. Dubrovinskaia,, Börje Johansson, and Igor Abrikosov
  Pure Iron Compressed and Heated to Extreme Conditions
  Physical review letters / publ. by the American Physical Society, 2007, 99, 165505-1-165505-4.
 Web of Science® Times Cited: 43

E.I. Isaev, Sergey Simak, Igor Abrikosov, R. Ahuja, Yu.Kh. Vekilov, M.I. Katsnelson, A.I. Lichtenstein and B. Johansson
  Phonon related properties of transition metals, their carbides, and nitrides: A first-principles study
  Journal of Applied Physics, 2007, 101, 123519-1-12351918.
 Web of Science® Times Cited: 136

N.V. Skorodumova, Sergey Simak, A.E. Kochetov and B. Johansson
  Ab initio study of electronic and structural properties of gold nanowires with light-element impurities
  Physical review. B, Condensed matter and materials physics, 2007, 75, 235440-1-235440-4.
 Web of Science® Times Cited: 21

A.V. Ruban, Sergey Simak, P.A. Korzhavyi and B. Johansson
  Theoretical investigation of bulk ordering and surface segregation in Ag-Pd and other isoelectornic alloys
  Physical review. B, Condensed matter and materials physics, 2007, 75, 054113-1-05411316.
 Web of Science® Times Cited: 16

D.A. Andersson, Sergey Simak, B. Johansson, Igor Abrikosov and N.V. Skorodumova
  Modeling of CeO2, Ce2O3, and CeO2−x in the LDA+U formalism
  Physical review. B, Condensed matter and materials physics, 2007, 75, 035109-1-035109-6.
 Web of Science® Times Cited: 151

D.A. Andersson, Sergey Simak, N.V. Skorodumova, Igor Abrikosov and B. Johansson
  Redox properties of CeO2-MO2 (M=Ti, Zr, Hf, or Th) solid solutions from first principles calculations
  Applied Physics Letters, 2007, 90, 31909-1-31919-3.
 Web of Science® Times Cited: 41

Björn Alling, A. V. Ruban, A. Karimi, O. E. Peil, Sergey Simak, Lars Hultman and Igor Abrikosov
  Mixing and decomposition thermodynamics of c-Ti1-xAlxN from first-principles calculations
  Physical Review B. Condensed Matter and Materials Physics, 2007, 75(045123), .
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 Web of Science® Times Cited: 88

Igor Abrikosov, Andreas E. Kissavos, Francois Liot, Björn Alling, Sergey Simak, O. Peil and A. V. Ruban
  Competition between Magnetic Structures in the Fe-Rich FCC FeNi Alloys
  Physical Review B. Condensed Matter and Materials Physics, 2007, 76(1), 014434.
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 Web of Science® Times Cited: 55

Anders Bergman, Till Burkert, Biplab Sanyal, Sonia Frota-Pessôa, Lars Nordström, Andrei V. Ruban, Sergey Simak and Olle Eriksson
  Magnetic properties of Fe /Co(001) superlattices from first- principles theory
  Physical review. B, Condensed matter and materials physics, 2006, 74, 174409-1-174409-7.
 Web of Science® Times Cited: 4

A.S. Mukhaylushkin, Sergey Simak, B. Johansson and U. Häussermann
  The role of orthorhombic distortions in gallium under high hydrostatic pressure
  Journal of Physics and Chemistry of Solids, 2006, 67( 9-10), 2132-2135.
 Web of Science® Times Cited: 6

David A. Andersson, Sergey Simak, Natalia V. Skorodumova, Igor Abrikosov and Börje Johansson
  Optimization of ionic conductivity in doped ceria
  Proceedings of the National Academy of Sciences of the United States of America, 2006, 103, 3518-3521.
 Web of Science® Times Cited: 182

A. Grigoriev, N.V. Skorodumova, Sergey Simak, G. Wendin, B. Johansson and R. Ahuja
  Electron Transport in Stretched Monoatomic Gold Wires
  Physical review letters / publ. by the American Physical Society, 2006, 97, 236807-1-236807-4.
 Web of Science® Times Cited: 32

A.B. Belonoshko, S. Davis, A. Rosengren, R. Ahuja, B. Johansson, Sergey Simak, L. Burakovsky and D.L. Preston
  Xenon melting: Density functional theory versus diamond anvil cell experiments
  Physical review. B, Condensed matter and materials physics, 2006, 74, 054114-1-054114-4.
 Web of Science® Times Cited: 20

Francois Liot, Sergey Simak and Igor Abrikosov
  Static Ionic Displacements in Fe-Ni Alloys from First-Principles
  Journal of Applied Physics, 2006, 99, 08P906.
 Web of Science® Times Cited: 4

Andreas E. Kissavos, Sergey I. Simak, P. Olsson, L. Vitos and Igor A. Abrikosov
  Total energy calculations for systems with magnetic and chemical disorder
  Computational materials science, 2006, 35(1), 1-5.
 Web of Science® Times Cited: 35

N.V. Skorodumova, A.K. Jonsson, M. Herranen, M. Stromme, G.A. Niklasson, B. Johansson and Sergey Simak
  Random conductivity of d- Bi2O3 films
  Applied Physics Letters, 2005, 86(24), 241910.
 Web of Science® Times Cited: 13

T. Burkert, O. Eriksson, Sergey Simak, A.V. Ruban, B. Sanyal, L. Nordstrom and J.M. Wills
  Magnetic anisotropy of L 10 FePt and Fe1-x Mnx Pt
  Physical Review B. Condensed Matter and Materials Physics, 2005, 71(13), .
 Web of Science® Times Cited: 48

A.S. Mikhaylushkin, Sergey Simak, B. Johansson and U. Häussermann
  Electron-concentration and pressure-induced structural changes in the alloys In 1-x Xx (X=Cd,Sn)
  Physical review. B, Condensed matter and materials physics, 2005, 72, 1342021-1342027.
 Web of Science® Times Cited: 14

N.V. Skorodumova, Sergey Simak, A.E. Kochetov and B. Johansson
  Length dependence of the electronic and structural properties of monoatomic gold wires
  Physical review. B, Condensed matter and materials physics, 2005, 72, 1934131-1934134.
 Web of Science® Times Cited: 24

E.I. Isaev, R. Ahuja, Sergey Simak, A.I. Lichtenstein, Yu. Kh. Vekilov, B. Johansson and Igor Abrikosov
  Anomalously enhanced superconductivity and ab initio lattice dynamics in transition metal carbides and nitrides
  Physical Review B Condensed Matter, 2005, 72(6), 4515.
 Web of Science® Times Cited: 32

Tobias Marten, Sergey Simak, Weine Olovsson and Igor Abrikosov
  Ab initio study of disorder broadening of core photoemission spectra in random Cu-Pd and Ag-Pd alloys
  Physical Review B. Condensed Matter and Materials Physics, 2005, 72(5), .
 Web of Science® Times Cited: 15

T Burkert, O Eriksson, P James, Sergey Simak, B Johansson and L Nordstrom
  Calculation of uniaxial magnetic anisotropy energy of tetragonal and trigonal Fe, Co, and Ni
  Physical Review B. Condensed Matter and Materials Physics, 2004, 69(10), .
 Web of Science® Times Cited: 43

Conference Articles

Arkady Mikhaylushkin, Sergey Simak, L. Dubrovinsky, N. Dubrovinskaia, B. Johansson and Igor Abrikosov
  Iron compressed and heated to extreme conditions
  American Physical Society March Meeting 2008,2008, 2008.


Sergey Simak
  Clean Air, Green Energy and First Principles Simulations
  International Conference Electronic Structure Theory :Methods and Applications,2008, 2008.


 Web of Science® Times Cited: 3

Sergey Simak
  Iron and its alloys under high pressure
  International Alloy Conference,2008, 2008.


Sergey Simak
  High-pressure phase transitions in elements and compounds from first principles
  Second EuroMinsci Conference,2008, 2008.


Sergey Simak
  Theory of alloys under high pressure and temperature: a supercell technique
  Final EuroMinsci Conference,2008, 2008.


Igor Abrikosov, Arkady Mikhaylushkin, Christian Asker and Sergey Simak
  Ab initio modeling of alloying effects at extreme conditions
  Second EuroMinScI Conference,2008, 2008.


Ph.D. Theses

Olga Vekilova
  Influence of stresses and impurities on thermodynamic and elastic properties of metals and alloys from ab initio theory
  2013.


  Fulltext PDF

Marcus Ekholm
  Theoretical Descriptions of Complex Magnetism in Transition Metals and Their Alloys
  2012.


  Fulltext PDF

Olle Hellman
  Thermal properties of materials from first principles
  2012.


  Fulltext PDF

Reports

Igor Abrikosov, Tobias Marten, P. Olsson and Sergey Simak
  Electronic theory of materials properties: from fundamental understanding towards materials design
  2006.