Catalin Spataru

Materials Physics

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Materials Physics

cdspata@sandia.gov

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Education

Ph.D., Physics, UC Berkeley (2004)

Research Interests

First-principles calculations of the structural, electronic, transport and optical properties of advanced materials.

Publications

  • Robinson DA et al, Tunable Intervalence Charge Transfer in Ruthenium Prussian Blue Analog Enables Stable and Efficient Biocompatible Artificial Synapses., Advanced Materials (2022)
  • Thomas, CJ et al., Electronic Structure and Stacking Arrangement of Tungsten Disulfide at the Gold Contact., ACS Nano, 15 (11) , pp.18060-18070 (2021)
  • Stavila, V et al., Defying Thermodynamics: Stabilization of Alane Within Covalent Triazine Frameworks for Reversible Hydrogen Storage., ANGEWANDTE CHEMIE 60 (49) , pp.25815-25824 (2021)
  • Cheng, NLQ; Xuan, FY; Spataru CD; Quek, SY, Charge Transfer Screening and Energy Level Alignment at Complex Organic-Inorganic Interfaces: A Tractable Ab Initio GW Approach., JOURNAL OF PHYSICAL CHEMISTRY LETTERS 12 (36) , pp.8841-8846 (2021)
  • Spataru, CD; Witman, MD and Jones, RE , Tuning the critical Li intercalation concentrations for MoX2 (X = S, Se, or Te) bilayer phase transitions., Phys. Rev. Materials 5 (8) (2021)
  • Spataru, CD and Leonard, F, Nanoscale functionalized superconducting transport channels as photon detectors., Phys. Rev. B 103 (13) (2021)
  • Spataru, CD; Heo, TW; (…); Zhou, XW, Statistically averaged molecular dynamics simulations of hydrogen diffusion in magnesium and magnesium hydrides., Phys. Rev. Materials 4 (10) (2020)
  • Schneemann, A; Wan, LF; (…); Stavila, V, Nanoconfinement of Molecular Magnesium Borohydride Captured in a Bipyridine-Functionalized Metal-Organic Framework., ACS Nano, 14, pp.10294-10304 (2020)
  • Spataru, CD; Chu, K; Sill RB; Zhou, XW, Molecular Statics Analyses of Thermodynamics and Kinetics of Hydrogen Cottrell Atmosphere Formation Around Edge Dislocations in Aluminum., JOM 72, pp.3020-3027 (2020)
  • Spataru, CD, F Léonard. (2019). Quantum dynamics of single-photon detection using functionalized quantum transport electronic channels. Phys. Rev. Research, 1, 013018 (2019)
  • Medlin, DL, N Yang, CD Spataru, LM Hale, Y Mishin. (2019). Unraveling the dislocation core structure at a van der Waals gap: Bismuth telluride as a prototype. Nat. Comm., 10, 1820
  • Léonard, F, ME Foster, CD Spataru. (2019). Prospects for Bioinspired Single-Photon Detection Using Nanotube-Chromophore Hybrids. Scientific Reports, 9, 3268
  • Spataru, CD, MH Crawford, AA Allerman. (2019). First principles study of hBN-AlN shortperiod superlattice heterostructures. Appl. Phys. Lett., 114, 011903
  • Spataru, CD, Y He, F Léonard. (2019). Atomistic study of an ideal metal/thermoelectric contact: The full-Heusler/half Heusler interface. APL Materials, 7, 013202
  • Kunakova, G, L Galletti, S Charpentier, J Andzane, D Erts, F Léonard, CD Spataru, T Bauch, F Lombardi. (2018). Bulk-free topological insulator Bi2Se3 nanoribbons with magnetotransport signatures of Dirac surface states. Nanoscale, 10, 19595
  • He, Y, F Léonard, CD Spataru. (2018). Atomistic study of the electronic contact resistivity between the half-Heusler alloys (HfCoSb, HfZrCoSb, HfZrNiSn) and the metal Ag. Physical Review Materials, 2, 065401
  • Rice, A, A Allerman, M Crawford, T Beechem, T Ohta, C Spataru, J Figiel, M Smith. (2018). Effects of deposition temperature and ammonia flow on metal-organic chemical vapor deposition of hexagonal boron nitride. J. Cryst. Growth, 485, 90
  • He Y, F Léonard, DL Medlin, N Baldasaro, DS Temple, P Barletta, CD Spataru. (2018). High Efficiency Thin Film Superlattice Thermoelectric Cooler Modules Enabled by Low Resistivity Contacts. Advanced Electronic Materials, 4, 1700381
  • Léonard, F, CD Spataru, M Goldflam, DW Peters, TE Beechem. (2017). Dynamic Wavelenght-Tunable Photodetector Using Subwavelength Graphene Field-Effect Transistors. Scientific Reports, 7, 45873
  • Gao, S, L Yang, CD Spataru. (2017). Interlayer Coupling and Gate-Tunable Excitons in Transition Metal Dichalcogenide Heterostructures, Nano Letters 17, 7809
  • Thurmer, K, CD Spataru. (2017). Harmonic model of corrugations of incommensurate two-dimensional layers, Phys. Rev. B 95, 035432
  • He, Y, CD Spataru, F Léonard, RE Jones, ME Foster, M Allendorf, AA Talin. (2017). Two-Dimensional Metal-Organic Frameworks with High Thermoelectric Efficiency Through Metal Ion Selection. Physical Chemistry Chemical Physics, 19 (29), 19461-19467
  • Gao, S, Y Liang, CD Spataru, L Yang. (2016). Dynamical Excitonic Effects in Doped Two-Dimensional Semiconductors, Nano Letters 16, 5568
  • Foster, ME, K Sohlberg, CD Spataru, MD Allendorf. (2016). Proposed Modification of the Graphene Analogue Ni-3(HITP)(2) To Yield a Semiconducting Material, J. Phys. Chem. C 120, 15001
  • Zheng, YJ, YL Huang, Y Chenp, W Zhao, G Eda, CD Spataru, W Zhang, YH Chang, LJ Li, D Chi, SY Quek. (2016). A.T.S. WeeHeterointerface Screening Effects between Organic Monolayers and Monolayer Transition Metal Dichalcogenides, ACS Nano 10, 2476
  • Spataru, CD, L Shulenburger, LX Benedict. (2015). Ab initio many-body Green’s function calculations of optical properties of LiF at high pressures, Phys. Rev. B, 92, 245117
  • Beechem, TE, BM Kowalski, MT Brumbach, AE McDonald, CD Spataru, SW Howell, T Ohta, JA Pask, NG Kalugin. (2015). Oxidation of ultrathin GaSe. Appl. Phys. Lett. 107, 173103
  • Erickson, KJ, F Léonard, V Stavila, ME Foster, CD Spataru, RE Jones, BM Foley, PE Hopkins, MD Allendorf, AA Talin. (2015). Thin Film Thermoelectric Metal-Organic Framework with High Seebeck Coefficient and Low Thermal Conductivity. Advanced Materials, 27, 3453
  • Erickson, KJ, F Leonard, VN Stavila, ME Foster, CD Spataru, R Jones, B Foley, P Hopkins, MD Allendorf, AA Talin. (2015). Thin film thermoelectric metal-organic framework with high Seebeck coefficient and low thermal conductivity. SPIE 9553, 955315
  • Spataru, CD, and F Léonard. (2014). Fermi-Level Pinning, Charge Transfer, and Relaxation of Spin-Momentum Locking at Metal Contacts to Topological Insulators. Physical Review B, 90, 085115
  • Spataru, CD. (2013). Electronic and optical gap renormalization in carbon nanotubes near a metallic surface. Physical Review B, 88, 125412
  • Spataru, CD, and F Léonard. (2013). Many-body effects on the electronic and optical properties of strained semiconducting carbon nanotubes. Physical Review B, 88, 045404
  • Spataru, CD, F. Leonard (2012). Quasiparticle and exciton renormalization effects in electrostatically doped semiconducting carbon nanotubes. Chemical Physics, 43, pp. 81-88
  • Park, CH, F Giustino, CD Spataru, ML Cohen, and SG Louie. (2012). Inelastic carrier lifetime in bilayer graphene. Applied Physics Letters 100, 032106
  • Jeffries, JR, AL Lima Sharma, PA Sharma, CD Spataru, SK McCall, JD Sugar, ST Weir, and YK Vohra. (2010). Distinct superconducting states in the pressure-induced metallic structures of the nominal semimetal Bi4Te3. Physical Review B 84, 092505
  • Spataru, CD, (2010). Scaling properties of the Anderson model in the Kondo regime studied by σGσW formalism. Physical Review B 82, 195111
  • Medlin, DL , QM Ramasse, CD Spataru, and NYC Yang. (2010). Structure of the (0001) basal twin boundary in Bi2Te3. Journal of Applied Physics 108, 043517
  • Spataru, CD, F Léonard. (2010). Tunable band gaps and excitons in doped semiconducting carbon nanotubes made possible by acoustic plasmons. Physical Review Letters 104:177402
  • Park, CH, F Giustino, CD Spataru, ML Cohen and SG Louie. (2009). Angle-Resolved Photoemission Spectra of Graphene from First-Principles Calculations. Nano Letters 9, 4234
  • Park, CH, F Giustino, CD Spataru, ML Cohen, SG Louie. (2009). First-principles study of electron linewidths in graphene. Physical Review Letters 102:076803
  • Spataru, CD, MS Hybertsen, SG Louie, AJ Millis. (2009). GW approach to Anderson model out of equilibrium: Coulomb blockade and false hysteresis in the I-V characteristics. Physical Review B 79:155110
  • Spataru, CD, S Ismail-Beigi, RB Capaz, SG Louie. (2008). Quasiparticle and excitonic effects in the optical response of nanotubes and nanoribbons. In Carbon Nanotubes: Advanced Topics in the Synthesis, Structure, Properties and Applications, A Jorio, MS Dresselhaus, G Dresselhaus, Eds. Topics in Applied Physics. Springer: Berlin. Vol. 111, pp. 195–227
  • Wang, X, CD Spataru, MS Hybertsen, AJ Millis. (2008). Electronic correlation in nanoscale junctions: Comparison of the GW approximation to a numerically exact solution of the single-impurity Anderson model. Physical Review B 77:045119
  • Capaz, RB, CD Spataru, S Ismail-Beigi, SG Louie. (2007). Excitons in carbon nanotubes: Diameter and chirality trends. Physica Status Solidi (b) 244:4016
  • Deslippe, J, CD Spataru, D Prendergast, SG Louie. (2007). Bound excitons in metallic single walled carbon nanotubes. Nano Letters 7:1626
  • Lee, B, LW Wang, CD Spataru, SG Louie. (2007). Nonlocal exchange-correlation in screened-exchange density functional methods. Physical Review B 76:245114
  • Yang, L, CD Spataru, SG Louie, MY Chou. (2007). Enhanced electron-hole interaction and optical absorption in a silicon nanowire. Physical Review B 75:201304(R)
  • Barros, EB, RB Capaz, A Jorio, GG Samsonidze, AGS Filho, S Ismail-Beigi, CD Spataru, SG Louie, G Dresselhaus, MS Dreselhaus. (2006). Symmetries and selection rules for excitons in carbon nanotubes. Physical Review B 73:241406(R)
  • Capaz, RB, CD Spataru, S Ismail-Beigi, SG Louie. (2006). Diameter and chirality dependence of exciton properties in carbon nanotubes. Physical Review B 74:121401(R)
  • Ma, Y, CD Spataru, L Valkunas, SG Louie, GR Fleming. (2006). Spectroscopy of zigzag single-walled carbon nanotubes: Comparing femtosecond transient absorption spectra with ab initio calculations. Physical Review B 74:085402
  • Park, C-H, CD Spataru, SG Louie. (2006). Excitons and many-electron effects in the optical response of single-walled boron nitride nanotubes. Physical Review Letters 96:126105
  • Zhou, SY, G-H Gweon, J Graf, CD Spataru, AV Fedorov, D-H Lee, SG Louie, A Lanzara. (2006). First direct observation of Dirac fermions in graphite. Nature Physics 2:595
  • Capaz, RB, CD Spataru, P Tangney, ML Cohen, SG Louie. (2005). Temperature dependence of the band gap of semiconducting carbon nanotubes. Physical Review Letters 94:036801
  • Neaton, JB, KH Khoo, CD Spataru, SG Louie. (2005). Electron transport and optical properties of carbon nanostructures from first principles. Computer Physics Communications 169:1
  • Spataru, CD, S Ismail-Beigi, RB Capaz, SG Louie. (2005). Theory and ab initio calculation of radiative lifetime of excitons in semiconducting carbon nanotubes. Physical Review Letters 95:247402
  • Tangney, P, RB Capaz, CD Spataru, SG Louie, ML Cohen. (2005). Structural transformations of carbon nanotubes under hydrostatic pressure. Nano Letters 5:2268
  • Zhou, SY, G-H Gweon, CD Spataru, J Graf, D-H Lee, SG Louie, A Lanzara. (2005). Coexistence of sharp quasiparticle dispersions and disorder features in polycristalline graphite. Physical Review B 71:161403(R)
  • Capaz, RB, CD Spataru, P Tangney, ML Cohen, SG Louie. (2004). Hydrostatic pressure effects on the structural and electronic properties of carbon nanotubes. Physica Status Solidi (b) 241:3352
  • Spataru, CD, LX Benedict, SG Louie. (2004). Ab initio calculation of band gap renormalization in highly excited GaAs. Physical Review B 69:205204
  • Spataru, CD, S Ismail-Beigi, LX Benedict, SG Louie. (2004). Excitonic effects and optical spectra of single-walled carbon nanotubes. Physical Review Letters 92:077402
  • Spataru, CD, S Ismail-Beigi, LX Benedict, SG Louie. (2004). Quasiparticle energies, excitonic effects and optical absorption spectra in small diameter single-walled carbon nanotubes. Applied Physics A 78:1129
  • Benedict, LX, CD Spataru, SG Louie. (2002). Quasiparticle properties of a simple metal at high electron temperatures. Physical Review B 66:085116
  • Sadigh, B, TJ Lenosky, MJ Caturla, AA Quong, LX Benedict, TD Rubia, MM Giles, M Foad, CD Spataru, SG Louie. (2002). Large enhancement of boron solubility in silicon due to biaxial stress. Applied Physics Letters 80:4738
  • Spataru, CD, P Budau. (2002). Resonant tunnelling device at the molecular scale. A simple exactly solvable model. Journal of Physics: Condensed Matter 14:4995
  • Spataru, CD, MA Cazalilla, A Rubio, LX Benedict, PM Echenique, SG Louie. (2001). Anomalous quasiparticle lifetime in graphite: Band structure effects. Physical Review Letters 87:246405