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Items: 37

1.

Superioniclike Diffusion in an Elemental Crystal: bcc Titanium.

Sangiovanni DG, Klarbring J, Smirnova D, Skripnyak NV, Gambino D, Mrovec M, Simak SI, Abrikosov IA.

Phys Rev Lett. 2019 Sep 6;123(10):105501. doi: 10.1103/PhysRevLett.123.105501.

PMID:
31573311
2.

Exploring the Mg-Cr-H System at High Pressure and Temperature via in Situ Synchrotron Diffraction.

Spektor K, Crichton WA, Filippov S, Simak SI, Häussermann U.

Inorg Chem. 2019 Aug 19;58(16):11043-11050. doi: 10.1021/acs.inorgchem.9b01569. Epub 2019 Jul 31.

PMID:
31364366
3.

Low viscosity of the Earth's inner core.

Belonoshko AB, Fu J, Bryk T, Simak SI, Mattesini M.

Nat Commun. 2019 Jun 6;10(1):2483. doi: 10.1038/s41467-019-10346-2.

4.

Phase Stability of Dynamically Disordered Solids from First Principles.

Klarbring J, Simak SI.

Phys Rev Lett. 2018 Nov 30;121(22):225702. doi: 10.1103/PhysRevLett.121.225702.

PMID:
30547633
5.

Metastable silica high pressure polymorphs as structural proxies of deep Earth silicate melts.

Bykova E, Bykov M, Černok A, Tidholm J, Simak SI, Hellman O, Belov MP, Abrikosov IA, Liermann HP, Hanfland M, Prakapenka VB, Prescher C, Dubrovinskaia N, Dubrovinsky L.

Nat Commun. 2018 Nov 15;9(1):4789. doi: 10.1038/s41467-018-07265-z.

6.

Unraveling Hidden Mg-Mn-H Phase Relations at High Pressures and Temperatures by in Situ Synchrotron Diffraction.

Spektor K, Crichton WA, Konar S, Filippov S, Klarbring J, Simak SI, Häussermann U.

Inorg Chem. 2018 Feb 5;57(3):1614-1622. doi: 10.1021/acs.inorgchem.7b02968. Epub 2018 Jan 11.

7.

Oxygen diffusion in ceria doped with rare-earth elements.

Nilsson JO, Leetmaa M, Vekilova OY, Simak SI, Skorodumova NV.

Phys Chem Chem Phys. 2017 May 31;19(21):13723-13730. doi: 10.1039/c6cp06460d.

PMID:
28497151
8.

Synthesis of Ti3AuC2, Ti3Au2C2 and Ti3IrC2 by noble metal substitution reaction in Ti3SiC2 for high-temperature-stable Ohmic contacts to SiC.

Fashandi H, Dahlqvist M, Lu J, Palisaitis J, Simak SI, Abrikosov IA, Rosen J, Hultman L, Andersson M, Lloyd Spetz A, Eklund P.

Nat Mater. 2017 Aug;16(8):814-818. doi: 10.1038/nmat4896. Epub 2017 May 1.

9.

Highly Efficient Free Energy Calculations of the Fe Equation of State Using Temperature-Dependent Effective Potential Method.

Mosyagin I, Hellman O, Olovsson W, Simak SI, Abrikosov IA.

J Phys Chem A. 2016 Nov 3;120(43):8761-8768. Epub 2016 Oct 21.

10.

Effects of configurational disorder on the elastic properties of icosahedral boron-rich alloys based on B6O, B13C2, and B4C, and their mixing thermodynamics.

Ektarawong A, Simak SI, Hultman L, Birch J, Tasnádi F, Wang F, Alling B.

J Chem Phys. 2016 Apr 7;144(13):134503. doi: 10.1063/1.4944982.

PMID:
27059576
11.

Pressure-induced hydrogen bond symmetrization in iron oxyhydroxide.

Xu W, Greenberg E, Rozenberg GKh, Pasternak MP, Bykova E, Boffa-Ballaran T, Dubrovinsky L, Prakapenka V, Hanfland M, Vekilova OY, Simak SI, Abrikosov IA.

Phys Rev Lett. 2013 Oct 25;111(17):175501. Epub 2013 Oct 24.

PMID:
24206502
12.

Hyperfine splitting and room-temperature ferromagnetism of Ni at multimegabar pressure.

Sergueev I, Dubrovinsky L, Ekholm M, Vekilova OY, Chumakov AI, Zając M, Potapkin V, Kantor I, Bornemann S, Ebert H, Simak SI, Abrikosov IA, Rüffer R.

Phys Rev Lett. 2013 Oct 11;111(15):157601. Epub 2013 Oct 10.

PMID:
24160629
13.

Charge redistribution mechanisms of ceria reduction.

Hellman O, Skorodumova NV, Simak SI.

Phys Rev Lett. 2012 Mar 30;108(13):135504. Epub 2012 Mar 30.

PMID:
22540715
14.

Electron-deficient and polycenter bonds in the high-pressure γ-B28 phase of boron.

Mondal S, van Smaalen S, Schönleber A, Filinchuk Y, Chernyshov D, Simak SI, Mikhaylushkin AS, Abrikosov IA, Zarechnaya E, Dubrovinsky L, Dubrovinskaia N.

Phys Rev Lett. 2011 May 27;106(21):215502. Epub 2011 May 25.

PMID:
21699313
15.

High-pressure--high-temperature polymorphism in ta: resolving an ongoing experimental controversy.

Burakovsky L, Chen SP, Preston DL, Belonoshko AB, Rosengren A, Mikhaylushkin AS, Simak SI, Moriarty JA.

Phys Rev Lett. 2010 Jun 25;104(25):255702. Epub 2010 Jun 21.

PMID:
20867396
16.

Hemispherical anisotropic patterns of the Earth's inner core.

Mattesini M, Belonoshko AB, Buforn E, Ramírez M, Simak SI, Udías A, Mao HK, Ahuja R.

Proc Natl Acad Sci U S A. 2010 May 25;107(21):9507-12. doi: 10.1073/pnas.1004856107. Epub 2010 May 10.

17.

Superhard semiconducting optically transparent high pressure phase of boron.

Zarechnaya EY, Dubrovinsky L, Dubrovinskaia N, Filinchuk Y, Chernyshov D, Dmitriev V, Miyajima N, El Goresy A, Braun HF, Van Smaalen S, Kantor I, Kantor A, Prakapenka V, Hanfland M, Mikhaylushkin AS, Abrikosov IA, Simak SI.

Phys Rev Lett. 2009 May 8;102(18):185501. Epub 2009 May 7.

PMID:
19518885
18.

Molybdenum at high pressure and temperature: melting from another solid phase.

Belonoshko AB, Burakovsky L, Chen SP, Johansson B, Mikhaylushkin AS, Preston DL, Simak SI, Swift DC.

Phys Rev Lett. 2008 Apr 4;100(13):135701. Epub 2008 Apr 3.

PMID:
18517968
19.

Pure iron compressed and heated to extreme conditions.

Mikhaylushkin AS, Simak SI, Dubrovinsky L, Dubrovinskaia N, Johansson B, Abrikosov IA.

Phys Rev Lett. 2007 Oct 19;99(16):165505. Epub 2007 Oct 19.

PMID:
17995267
20.

Comment on "Symmetry and stability of delta plutonium: the influence of electronic structure".

Simak SI, Ruban AV.

Phys Rev Lett. 2007 Jul 6;99(1):019703; discussion 019704. Epub 2007 Jul 5. No abstract available.

PMID:
17678198
21.

Body-centered cubic iron-nickel alloy in Earth's core.

Dubrovinsky L, Dubrovinskaia N, Narygina O, Kantor I, Kuznetzov A, Prakapenka VB, Vitos L, Johansson B, Mikhaylushkin AS, Simak SI, Abrikosov IA.

Science. 2007 Jun 29;316(5833):1880-3.

22.

Noblest of all metals is structurally unstable at high pressure.

Dubrovinsky L, Dubrovinskaia N, Crichton WA, Mikhaylushkin AS, Simak SI, Abrikosov IA, de Almeida JS, Ahuja R, Luo W, Johansson B.

Phys Rev Lett. 2007 Jan 26;98(4):045503. Epub 2007 Jan 25.

PMID:
17358786
23.

Electron transport in stretched monoatomic gold wires.

Grigoriev A, Skorodumova NV, Simak SI, Wendin G, Johansson B, Ahuja R.

Phys Rev Lett. 2006 Dec 8;97(23):236807. Epub 2006 Dec 8.

PMID:
17280228
24.

Optimization of ionic conductivity in doped ceria.

Andersson DA, Simak SI, Skorodumova NV, Abrikosov IA, Johansson B.

Proc Natl Acad Sci U S A. 2006 Mar 7;103(10):3518-21. Epub 2006 Feb 14.

25.

First-principles theory of intermediate-valence f-electron systems.

Colarieti-Tosti M, Katsnelson MI, Mattesini M, Simak SI, Ahuja R, Johansson B, Dallera C, Eriksson O.

Phys Rev Lett. 2004 Aug 27;93(9):096403. Epub 2004 Aug 26.

PMID:
15447120
26.

High-pressure melting of molybdenum.

Belonoshko AB, Simak SI, Kochetov AE, Johansson B, Burakovsky L, Preston DL.

Phys Rev Lett. 2004 May 14;92(19):195701. Epub 2004 May 13.

PMID:
15169417
27.

Fluctuating lattice constants of indium under high pressure.

Mikhaylushkin AS, Häussermann U, Johansson B, Simak SI.

Phys Rev Lett. 2004 May 14;92(19):195501. Epub 2004 May 12.

PMID:
15169413
28.

Origin of magnetic anisotropy of Gd metal.

Colarieti-Tosti M, Simak SI, Ahuja R, Nordström L, Eriksson O, Aberg D, Edvardsson S, Brooks MS.

Phys Rev Lett. 2003 Oct 10;91(15):157201. Epub 2003 Oct 8.

PMID:
14611489
29.

Van der Waals density functional for layered structures.

Rydberg H, Dion M, Jacobson N, Schröder E, Hyldgaard P, Simak SI, Langreth DC, Lundqvist BI.

Phys Rev Lett. 2003 Sep 19;91(12):126402. Epub 2003 Sep 18.

PMID:
14525379
30.

Metal-nonmetal transition in the boron group elements.

Häussermann U, Simak SI, Ahuja R, Johansson B.

Phys Rev Lett. 2003 Feb 14;90(6):065701. Epub 2003 Feb 13.

PMID:
12633302
31.

Laves-phase structural changes in the system CaAl2-xMgx.

Amerioun S, Simak SI, Häussermann U.

Inorg Chem. 2003 Mar 10;42(5):1467-74.

PMID:
12611512
32.

Quantum origin of the oxygen storage capability of ceria.

Skorodumova NV, Simak SI, Lundqvist BI, Abrikosov IA, Johansson B.

Phys Rev Lett. 2002 Oct 14;89(16):166601. Epub 2002 Sep 26.

PMID:
12398742
33.

From V8Ga36.9Zn4.1 and Cr8Ga29.8Zn11.2 to Mn8Ga27.4Zn13.6: a remarkable onset of Zn-cluster formation in an intermetallic framework.

Viklund P, Svensson C, Hull S, Simak SI, Berastegui P, Häussermann U.

Chemistry. 2001 Dec 3;7(23):5143-52.

PMID:
11775687
34.

Gallium and indium under high pressure

Simak SI, Haussermann U, Ahuja R, Lidin S, Johansson B.

Phys Rev Lett. 2000 Jul 3;85(1):142-5.

PMID:
10991179
35.

A Unified Bonding Picture for the Metallic Triel Elements This work was supported by the Swedish National Science Research Council (NFR) and the Göran Gustafsson Foundation.

Häussermann U, Simak SI, Ahuja R, Johansson B.

Angew Chem Int Ed Engl. 2000 Apr;39(7):1246-1249. No abstract available.

PMID:
10767020
36.

Order-N Green's function technique for local environment effects in alloys.

Abrikosov IA, Niklasson AM, Simak SI, Johansson B, Ruban AV, Skriver HL.

Phys Rev Lett. 1996 May 27;76(22):4203-4206. No abstract available.

PMID:
10061227
37.

Electronic structure, thermal, and elastic properties of Al-Li random alloys.

Korzhavyi PA, Ruban AV, Simak SI, Vekilov YK.

Phys Rev B Condens Matter. 1994 May 15;49(20):14229-14237. No abstract available.

PMID:
10010502

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