Dimitris Papaconstantopoulos: PUBLICATIONS

“Tight-binding study of hcp Zn and Cd”, X. W. Sha, D. A. Papaconstantopoulos, M. J. Mehl, and N. Bernstein, Phys. Rev. B 84, 184109 (2011).

“An Investigation of a Possible molecular bottom-up approach to optical metamaterials”, X. W. Sha, E. N. Economou, D. A. Papaconstantopoulos, M. R. Pederson, M. J. Mehl, and M. Kafesaki, Phys. Rev. B 86, 115404 (2012).

“ Tight-binding Studies of Bulk Properties and Hydrogen Vacancies in KBH4”, A. Shabaev, K. Hoang, D. A. Papaconstantopoulos, M. J. Mehl, and N. Kioussis, Journal of Computational Materials Science 79, 888 (2013).

“Electronic Structure of Francium”, A. P. Koufos, and D. A. Papaconstantopoulos, International Journal of Quantum Chemistry, 113(17), 2070 (2013).

“Non-orthogonal Tight-binding Model for Tellurium and Selenium”, J. Li, A. Ciani, J. Gayles, D. A. Papaconstantopoulos, N. Kioussis, C. Grein, and F. Aqariden, Philosophical Magazine 93(23), 3216 (2013).

“First-principles Electronic Structure of Iron-Selenium: Implications for Electron-Phonon Superconductivity”, A. P. Koufos, D. A. Papaconstantopoulos, and M. J. Mehl, Phys. Rev. B89, 035150 (2014).

“Tight-binding Study of Boron Structures”, J. W. McGrady, D. A. Papaconstantopoulos, and M. J. Mehl, Journal of Physics and Chemistry of Solids, 75, 1106 (2014).

“Cubic H3S around 200 Gpa: An Atomic Hydrogen Superconductor Stabilized by Sulfur”, D.A. Papaconstantopoulos, B.M. Klein, M.J. Mehl, and W.E. Pickett, Phys. Rev. B 91, 184511 (2015).

“Pressure-induced Insulator to Metal Transition and Superconductivity of the Inert Gases”, A.P. Koufos and D.A. Papaconstantopoulos, Journal of Superconductivity and Novel Magnetism, JOSC-D-15-00409 (2015).

“Extension of the NRL Tight-Binding Method to Include f Orbitals and Applications in Th, Ac, La and Yb”, J. Durgavich, S. Sayed, and D.A. Papaconstantopoulos, Journal of Computational Materials Science, 112, 395 (2016).

“High-Temperature Superconductivity at High Pressures for H3SixP(1-x), H3PxS(1-x), and H3ClxS(1-x)” F.Fan, D.A. Papaconstantopoulos, M.J. Mehl, and B.M. Klein, Journal of Physics and Chemistry of Solids, 99,105, (2016).

"Possible High Temperature Superconductivity in Hydrogenated Fluorine", D.A. Papaconstantopoulos, Novel Superconducting Materials 1(1), 37-49 (2017).

"Stability and High-Temperature Superconductivity in Hydrogenated Chlorine", D.A. Papaconstantopoulos, M.J. Mehl, H. Liu, Quantum Studies 5, 23-33 (2018)

"A tight-binding molecular dynamics study of the noble metals Cu, Ag and Au." S.Silayi D.A.Papaconstantopoulos, M.J.Mehl, Comput. Materials Science 146, 278-286 (2018).

"Pressure-enhanced High-temperature Superconductivity in H3X (X=As,Se,Br, Sb, Te, I). P.H. Chang, S. Sillayi, D.A. Papaconstantopoulos, M.J. Mehl, In preparation.


“Handbook of the Band Structure of Elemental Solids: From Z=1 To Z=112”, D.A. Papaconstantopoulos, Springer 2015.

Publications 2006-2010

[19] "Tight-binding Hamiltonian for LaOFeAs." Papaconstantopoulos, D.A.; Mehl, M.J.; Johannes, M.D., Physical Review B, v 82, n 5, p 054503 (6 pp.), 1 Aug. 2010

[18] "Electronic structure and superconductivity of europium." Nixon, Lane W; Papaconstantopoulos, D.A., Physica C: Superconductivity and its Applications, v 470, n 17-18, p 709-715, September 1, 2010

[17] "First-principles calculations and tight-binding molecular dynamics simulations of the palladium-hydrogen system." Shabaev, A.; Papaconstantopoulos, D.A.; Mehl, M.J.; Bernstein, N., Physical Review B, v 81, n 18, p 184103 (10 pp.), 3 May 2010

[16] "Electronic structure calculations and determination of related properties for radium." Khojandi, A.I; Papaconstantopoulos, D.A., Physical Review B, v 82, n 15, p 155121 (10 pp.), 15 Oct. 2010

[15] "Static and dynamic tight-binding simulations of the binary NbMo and CuZr alloys." Lekka, C.E; Papaconstantopoulos, D.A.; Mehl, M.J.; Finkenstadt, D.; Evangelakis, G., Journal of Alloys and Compounds, v 483, n 1-2, p 627-31, 26 Aug. 2009

[14] "High thermal conductivity of a hydrogenated amorphous silicon film." Xiao Liu; Feldman, J.L.; Cahill, D.G.; Crandall, R.S.; Bernstein, N.; Photiadis, D.M.; Mehl, M.J.; Papaconstantopoulos, D.A., Physical Review Letters, v 102, n 3, p 035901 (4 pp.), 23 Jan. 2009

[13] "Electronic structure and superconducting properties of lanthanum." Nixon, L.W.; Papaconstantopoulos, D.A.; Mehl, M.J.; Physical Review B, v 78, n 21, p 214510 (13 pp.), 1 Dec. 2008

[12] "The effect of spin-orbit coupling on the band structure of 5d metals." Lach-Hab, M.M.; Papaconstantopoulos, D.A.; Philosophical Magazine, v 88, n 18-20, p 2799-2805, June 2008

[11} "Properties of bcc metals by tight-binding total energy simulations." Lekka, C.E; Bernstein, N.; Papaconstantopoulos, D.A.; Mehl, M.J.; Materials Science & Engineering: B (Advanced Functional Solid-State Materials), v 163, n 1, p 8-16 , 25 June 2009

[10] "Tight-binding molecular dynamics study of palladium." Shabaev, A; Papaconstantopoulos, D.A., Physical Review B, v 79, n 6, p 064107 (7 pp.), 1 Feb. 2009

[9] "Ab initio based tight-binding molecular dynamics simulation of the sticking and scattering of O2 Pt(111)." Gro, A.; Eichler, A.; Hafner, J.; Mehl, M.J.; Papaconstantopoulos, D.A., Journal of Chemical Physics, v 124, n 17, May 7, 2006

[8] "Structural and electronic properties of V, Nb and Ta nanoclusters by tight-binding molecular dynamics simulations." Lekka, Ch.E.; Papaconstantopoulos, D.A.; Surface Science, v 601, n 18, p 3937-42, 15 Sept. 2007

[7] "Calculations of the Superconducting Properties of Scandium under High Pressure," L. Nixon, D.A. Papaconstantopoulos and M.J. Mehl, Phys. Rev. B 76, 134512 (2007).

[6] "Calculations of Superconducting Properties in Yttrium and Calcium under High Pressure," Lei Shi, D.A. Papaconstantopoulos, and M.J. Mehl, Phys. Rev. B 75, 024512 (2007).

[5] "Theoretical predictions of superconductivity in alkali metals under high pressure." Lei Shi; Papaconstantopoulos, D.A.; Physical Review B, v 73, n 18, p 184516-1-5, 1 May 2006

[4] "Embedded-atom potential for Fe and its application to self-diffusion on Fe(1 0 0)." Chamati, H; Papanicolaou, N.I.; Mishin, Y.; Papaconstantopoulos, D.A.; Surface Science, v 600, n 9, p 1793-1803, May 1, 2006

[3] "Evolution of magnetism of Cr nanoclusters on Au(111): first-principles electronic structure calculations." Gotsis, H.J.; Kioussis, N.; Papaconstantopoulos, D.A., Physical Review B, v 73, n 1, p 14436-1-6, 1 Jan. 2006

[2] "Vibrational Modes and Diffusion of Self-interstitial Atoms in Body-Centered-Cubic Transition Metals: A Tight-Binding Molecular-Dyna mics Study," D. Finkenstadt, N. Bernstein, J.L. Feldman, M.J. Mehl, and D.A. Papaconstantopoulos, Phys. Rev. B 74, 184118 (2006).

[1] Insights into the Fracture Mechanisms and Strength of Amorphous and Nanocomposite Carbon", M.G. Fyta, I.N. Remediakis, P.C. Kelires , and D.A. Papaconstantopoulos, Phys.Rev.Lett. 96, 185503 (2006).

Created in July 2006.  Last update: March, 2011.