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Publications

  1. Driven charge density modulation by spin density wave and their coexistence interplay in SmFeAsO: A first-principles study, Toktam Morshedloo, Ali Kazempour, Hamideh Shakeripour, S. Javad Hashemifar, Mojtaba Alaei, Physica B: Condensed Matter 674, pages 415603, Feb. 2024
  2. Statistical analysis of the performance of a variety of first-principles schemes for accurate prediction of binary semiconductor band gaps, Saeid Abedi, Mahdi Tarighi Ahmadpour, Samira Baninajarian, Hamideh Kahnouji, S. Javad Hashemifar, Zhong-Kang han, and Sergey Levchenko, The Journal of Chemical Physics 158, pages 184109, May 2023
  3. Topological properties of MoP1-xNx (x = 0 , 0.25 , 0.5 , 0.75 , 1) compounds: A density functional approach, Shirin Namjoo, S. Javad Hashemifar, Physica B: Condensed Matter 654, pages 414695, Apr. 2023
  4. Role of the band-gap parameter in the characterization of Landau levels in a gapped-phase semi-Dirac system: Monolayer phosphorene, E. Taghizadeh Sisakht, Farhad Fazileh, S. Javad Hashemifar, FM Peeters, Physical Review B 107, pages 125417, Mar. 2023
  5. Novel first-principles insights into graphene fluorination, Tahereh Malakoutikhah, S. Javad Hashemifar, M. Alaei, The Journal of Chemical Physics 157, pages 054706, Aug. 2022
  6. Prediction of novel two-dimensional Dirac nodal line semimetals in Al2B2 and AlB4 monolayers, Saeid Abedi, Esmaeil Taghizadeh Sisakht, S. Javad Hashemifar, NG Cherati, IA Sarsari, FM Peeters, Nanoscale 14 (31), pages 11270-11283, Jun. 2022
  7. Synthesis of NixMg1-xO nano particles solid solution by sol-gel self-combustion method and investigation of its structural and optical properties (in persian), Fatemeh Ashrafi, H. Mokhtari, A. Alhaji, S. Javad Hashemifar, Iranian Journal of Physics Research 22 (1), pages 15-29, May 2022
  8. Decrypting the photocatalytic bacterial inactivation of hierarchical flower-like Bi2WO6 microspheres induced by surface properties: Experimental studies and ab initio calculations, Minoo Karbasi, S. Javad Hashemifar, F Karimzadeh, S Giannakis, …, Chemical Engineering Journal 427, pages 131768, Jan. 2022
  9. First-Principles Investigation of CH₄ Adsorption on a Singly and Doubly Decorated (8, 0) Single Wall Carbon Nanotube With Palladium/Oxygen Species, Zahra Karami Horastani, F.K. Horestani, SJ Hajiani, R Safaiee, S. Javad Hashemifar, IEEE Access 9, pages 122951-122958, Aug. 2021
  10. Ab initio calculation of structural, electronic, and optical properties of TlxGa1-xAs ternary alloys, Ali Mohammad Nikoo, H. Sadeghi, S. Javad Hashemifar, A. Arab, Computational Condensed Matter 25, pages e00505, Dec.  2020
  11. Linear and nonlinear optical properties of RbTiOPO4–KTiOPO4 alloys studied from first principles, Marzieh Ghoohestani, S. Javad Hashemifar, Ali Arab, Journal of Applied Physics 128, pages 125707, Sep. 2020
  12. A combined experimental and theoretical optimization of the refractive index of NixMg1-xO solid solution for transparent nanocomposite applications, Fatemeh Ashrafi, Hossein Mokhtari, S. Javad Hashemifar, Amir Alhaji, Ceramics International 46, pages 20061-20067, Aug. 2020
  13. Calculation of the structural and electronic properties of III-V semiconductor compounds using advanced functionals of density functional theory (in persian), AM Nikoo, H Sadeghi, A Arab, S. Javad Hashemifar, Iranian Journal of Physics Research 20, pages 39-48, Jun. 2020
  14. Ab initio analysis of structural and electronic properties and excitonic optical responses of eight Ge-based 2D materials, Ali Ghojavand, S. Javad Hashemifar, Mahdi Tarighi Ahmadpour, Alexander V. Shapeev, Amir Alhaji, and Qaem Hassanzada, Journal of Applied Physics 127, pages 214301 (8 pages), Jun. 2020
  15. Effects of strain on electronic and magnetic properties of WS2 nanolayer: A density functional and Monte Carlo study, Hamideh Kahnouji, S. Javad Hashemifar, Nafiseh Rezaei, Mojtaba Alaei, Physical Review B 100, pages 085423, Aug. 2019
  16. Synthesis and optimization of the composite pellets of SrS: Ce, Sm nano-phosphor as a sensor for the space radiation dosimeter (in persian), Mohsen Yazdanmehr, Hossein Sadeghi, Masoud Kavosh Tehrani, S. Javad Hashemifar, Iranian Journal of Physics Research 18, pages 525-537, Mar. 2019
  17. Ab initio investigation of magnetic ordering in the double perovskite Sr2NiWO6, Nafiseh Rezaei, Tayebehsadat Hashemifar, Mojtaba Alaei, Farhad Shahbazi, S. Javad Hashemifar, Hadi Akbarzadeh, Physical Review B 99, pages 104411, Mar. 2019
  18. Ab initio simulation of the structure and transport properties of zirconium and ferromagnetic cobalt contacts on the two-dimensional semiconductor WS2, Hamideh Kahnouji, Peter Kratzer, S. Javad Hashemifar, Physical Review B 99, pages 035418 (9 pages), Jan. 2019
  19. Density functional and Monte Carlo investigation of FeNi/MoS2 junction, Amir Asgari, S. Javad Hashemifar, Nafiseh Rezaei, Hojjat Gholizadeh, Physical Review B 98, pages 125423 (7 pages), Sep. 2018
  20. First-principles study of MoS2 and MoSe2 nanoclusters in the framework of evolutionary algorithm and density functional theory, Zohreh Hashemi, Shohreh Rafiezadeh, Roohollah Hafizi, S.  Javad Hashemifar, Hadi Akbarzadeh, Chemical Physics Letters 698, pages 41-50, Apr. 2018
  21. Optical properties of body-centered tetragonal C4: Insights from many-body perturbation and time-dependent density functional theories, Mahdi Tarighi Ahmadpour,  Ali Rostamnejadi and S. Javad Hashemifar, Journal of Applied Physics 123, pages 165107 (7 pages), Apr. 2018
  22. First-principles insights into ultrashort laser spectroscopy of molecular nitrogen, Mohammad Reza Jangrouei, S. Javad Hashemifar, Journal of Electron Spectroscopy and Related Phenomena 225, pages 36–41, Mar. 2018
  23. Effects of nanostructuring on luminescence properties of SrS:Ce,Sm phosphor: An experimental and phenomenological study, Mohsen Yazdanmehr, Hossein Sadegh, Masoud Kavosh Tehrani, S. Javad Hashemifar, Mohammad Mahdavi, Optical Materials 75, pages 304-313, Jan. 2018
  24. Ab-initio investigation of Rb substitution in KTP single crystal, Marzieh Ghoohestani, Ali Arab, S. Javad Hashemifar, and Hossein Sadeghi, Journal of Applied Physics 123, pages 015702, Jan. 2018
  25. A neural-network potential through charge equilibration for WS2: From clusters to sheets, Roohollah Hafizi, S. Alireza Ghasemi, S. Javad Hashemifar, and Hadi Akbarzadeh, The journal of chemical physics 147, pages 234306, Dec. 2017
  26. First-principles insights into role of hydrogen atom in black titania, S. Samaneh Ataei, S. Javad Hashemifar, Mohammad Reza Mohammadizadeh, Computational Materials Science 139, pages 84–88, Nov. 2017
  27. Calculated structural and electronic interactions of the nano dye molecule Ru(4, 4′ – COOH – 2, 2′ – bpy)2(NCS)2(N3) with a iodide/triiodide redox shuttle, E. Shomali, I. Abdolhosseini Sarsari, S. Javad Hashemifar, M. Alaei, Current Applied Physics 17, pages 1029-1037,  Aug. 2017
  28. Stable isomers and electronic, vibrational, and optical properties of WS2 nanoclusters: A first-principles study, Roohollah Hafizi, S. Javad Hashemifar, Mojtaba Alaei, MohammadReza Jangrouei, and Hadi Akbarzadeh, The journal of chemical physics 145, pages 214303, Dec. 2016
  29. Size effects on the structural, electronic, and optical properties of (5,0) finite-length carbon nanotube: An ab-initio electronic structure study, Mahdi Tarighi Ahmadpour, S. Javad Hashemifar, and Ali Rostamnejadi, Journal of Applied Physics 120, pages 014303, Jul. 2016
  30. Density functional study of CaN monolayer on Si(001), Maryam Saati asr, Maedeh Zahedifar, S. Javad Hashemifar, Hadi Akbarzadeh, , Journal of Magnetism and Magnetic Materials 397, pages 260–265, Jan. 2016
  31. First-principles calculation of semiclassical thermoelectric properties of (AgSbSe2)n(AgSbTe2)n superlattices, Marzieh Salimi, S. Javad Hashemifar, Journal of Alloys and Compounds 650, pages 143-148, Nov. 2015
  32. First-principles insights into f magnetism, a case study on some magnetic pyrochlores, Najmeh Deylinazar, Elham Khorasani, Mojtaba Alaei, S. Javad Hashemifar, Journal of Magnetism and Magnetic Materials 393, pages 127–131, Nov. 2015
  33. Density-functional study of the pure and palladium doped small copper and silver clusters, Hamideh Kahnouji, Halimeh Najafvandzadeh, S. Javad Hashemifar, Mojtaba Alaei, Hadi Akbarzadeh, Chemical Physics Letters (in print), 2015
  34. Ab initio study of the structural, magnetic, and electronic properties of copper and silver clusters and their alloys with one palladium atom (in persian), Halimeh Najafvandzadeh, Hamideh Kahnouji , S. Javad Hashemifar, Hadi Akbarzadeh, Iranian Journal of Physics Research 14, pages 249-260, Apr. 2015
  35. Density functional investigation of spin polarization in bulk and thin films of nitrogen intercalated Cu3N, S. Mojtaba Rezaei Sani, Masoud Karimipour, Marzieh Ghoohestani, S. Javad Hashemifar, Computational Materials Science 96, pages 39–43, Jan. 2015
  36. Twin boundary energy and characterization of charge redistribution near the twin boundaries of cupperate superconductors, Mahnaz Mohammadi, Bahram Khoshnevisan, S. Javad Hashemifar, Physica C: Superconductivity and its Applications 507, pages 41–46, Dec. 2014
  37. Thermoelectric properties of AgSbTe2 from first-principles calculations, Nafiseh Rezaei, S. Javad Hashemifar, Hadi Akbarzadeh, Journal of Applied Physics 116, pages 103705, Sep. 2014
  38. D0 magnetism in Ca doped narrow carbon nanotubes: First principle chirality effect study, F. Hajiheidari, B. Khoshnevisan,  S. Javad Hashemifar, Journal of Applied Physics 115, pages 234302, Jun. 2014
  39. First-principles insights into interaction of Au with small Co clusters, Mahdieh Aghajani, S. Javad Hashemifar, Hadi Akbarzadeh, Physica E: Low-dimensional Systems and Nanostructures 62, pages 64-70, May. 2014
  40. First-principles insights into interaction of CO, NO and HCN with Ag8, Zahra Torbatian, S. Javad Hashemifar, Hadi Akbarzadeh, The Journal of Chemical Physics 140, 084314 (7 pages), Feb. 2014
  41. Ab-initio study of hydrogen doping and oxygen vacancy at anatase TiO2 surface, M. Sotoudeh, S. Javad Hashemifar, M. Abbasnejad, and M. R. Mohammadizadeh, AIP Advances 4, pages 027129 (13 pages), Feb. 2014
  42. Density functional study of CaN mono and bilayer on Cu(001), Maedeh Zahedifar, S. Javad Hashemifar, Hadi Akbarzadeh, AIP Advances 4 (1), 017101 (7 pages), Jan. 2014
  43. Ab initio study of different structures of CaC: Magnetism, bonding, and lattice dynamics, Zahra Nourbakhsh, S. Javad Hashemifar, Hadi Akbarzadeh, Journal of Alloys and Compounds 579, pages 360–364, Dec. 2013
  44. Nano structures of amorphous silicon: localization and energy gap (in persian), Zahra Nourbakhsh, M. Lusk, S. Javad Hashemifar, Hadi Akbarzadeh, Iranian Journal of Physics Research 13 (3), pages 283-287, Nov. 2013
  45. First-principles study of H2 adsorption on the pristine and oxidized (8,0) carbon nanotube, Zahra Karami Horastani, S. Javad Hashemifar, S. Masoud Sayedi, M. Hossein Sheikhi, International Journal of Hydrogen Energy 38, pages 13680–13686, Oct. 2013
  46. Novel description of bonding and magnetism in 3d transition metal arsenides, Shekoufeh Khosravizadeh, S. Javad Hashemifar, Hadi Akbarzadeh, Journal of Applied Physics 114 (11), 113906 (6 pages), Sep. 2013
  47. First-principles study of Berry curvature and intrinsic anomalous Hall conductivity in ferromagnetic materials using Maximally localized Wannier function (in persian), H.S. Jebeli, S. Javad Hashemifar, H. Akbarzadeh, Z. Torbatian, Iranian Journal of Physics Research 13, pages 51-56, May. 2013
  48. First-principles insights into p magnetism in CaC and CaN ionic compounds, Zahra Nourbakhsh, S. Javad Hashemifar, Hadi Akbarzadeh, Journal of Magnetism and Magnetic Materials 341, pages 56–59, Apr. 2013
  49. First-principles prediction of half-metallicity at the low index surfaces of rocksalt KS, M. Moradi, M. Afshari, S. Javad Hashemifar, Surface Science 616, pages 71–75, May 2013
  50. The Effect of Oxygen Molecule Adsorption on Structural and Electrical Properties of (8, 0) Carbon Nanotube: A Density Functional Study, Zahra Karami Horastani, S. Javad Hashemifar, S. Masoud Sayedi, M. Hossein Sheikhi, Reza Alaei, Key Engineering Materials 543, pages 447-450, Mar. 2013
  51. First-Principles study of Hall coefficient in some cubic metals using Maximally localized Wannier functions (in persian), Z. Torbatian, S.J. Hashemifar, H. Akbarzadeh, H.S. Jebeli, Iranian Journal of Physics Research 12 (3), pages 213-219, Nov. 2012
  52. First-principles study of ring to cage structural crossover in small ZnO Clusters, I. Abdolhosseini Sarsari  , S.J. Hashemifar, H. Salamati, Journal of Physics: Condensed Matter 24, 505502, Nov. 2012
  53. Topological description of mechanical behavior of Cu, Ag and Au: A first-principle study (in persian), M. Saghayezhian, S.J. Hashemifar, H. Akbarzadeh, J. Zarbakhsh, Iranian Journal of Physics Research 11 (3), pages 245-257, Nov. 2011
  54. Topological description of the half-metallic transition of MnAs (in persian), S. Khosravizadeh, S.J. Hashemifar, H. Akbarzadeh, Iranian Journal of Physics Research 11 (2), pages 219-226, Aug. 2011
  55. Density functional study of narrow cubic MnSe nanowires: Role of MnSe chains, P. Amiri, S.J. Hashemifar, H. Akbarzadeh, Physical Review B 83, pages 165424, Apr. 2011
  56. Stable structure and magnetic state of ultrathin CrAs films on GaAs(001): A density functional theory study, S.J. Hashemifar, P. Kratzer, M. Scheffler, Physical Review B 82, pages 214417 (9 pages), Dec. 2010
  57. Electric field gradient and magnetic hyperfine field in the bulk and surfaces of a-MnAs compound, M. Jamal, S.J. Hashemifar, H. Akbarzadeh, Journal of Magnetism and Magnetic Materials 322, pages 3841–3850, Aug. 2010
  58. Robust half-metallicity at the zincblende CrTe(0 0 1) surfaces and its interface with ZnTe(0 0 1), F. Ahmadian, M.R. Abolhassani, S.J. Hashemifar, M. Elahi, Journal of Magnetism and Magnetic Materials 322, pages 1004-1014, Apr. 2010
  59. Physical Properties of III-Antiminodes - a First Principles Study, R. Ahmed, Fazal-e-Aleem, S. Javad Hashemifar, H. Rashid, H. Akbarzadeh, Communications in Theoretical Physics 52, pages 527-533, Sep. 2009
  60. First-principles study of the Co2FeSi(001) surface and Co2FeSi/GaAs(001) interface, Sh. Khosravizadeh, S.J. Hashemifar, H. Akbarzadeh, Physical Review B 79, 235203, Jun. 2009
  61. Structural properties of narrow hexagonal MnAs nanowires: Role of edge atoms, A. Kazempour, S.J. Hashemifar, H. Akbarzadeh, Physical Review B 79, 195420, May 2009
  62. Structural properties of III-nitride binary compounds: a comprehensive study, R. Ahmed, Fazal-e-Aleem, H. Rashid, H. Akbarzadeh, S.J. Hashemifar, Modern Physics Letter B 23, pages 1111-1127, Mar. 2009
  63. Half-metallicity at the Heusler alloy Co2Cr0.5Fe0.5Al(001) surface and its interface with GaAs(001), S. Zarei, S.J. Hashemifar, H. Akbarzadeh, Z. Hafari, Journal of Physics: Condensed Matter 21, 055002 (7 pages), Feb. 2009
  64. First principles study of bulk CrSe and CrSe/ZnSe(001) interface, E. Hazrati, S.J. Hashemifar, H. Akbarzadeh, Journal of Applied Physics 104 (11), 113719 (6 pages), Dec. 2008
  65. Spin polarization and electronic properties of Co2MnSi/GaAs (001) heterojunction (in persian), Nahid Ghaderi, S. Javad Hashemifar, H. Akbarzadeh, and M. Peressi, Iranian Journal of Surface and Engineering 6, pages 69-73, 2008
  66. First-principles study of the structural and electronic properties of III-phosphides, R. Ahmed, Fazal-e-Aleem, S.J. Hashemifar, H. Akbarzadeh, Physica B: Condensed Matter 403, 1876-1881, May 2008
  67. Spin and orbital magnetism in ordered Fe3±dSi1-/+d binary Heusler structures: Theory versus experiment, K. Zakeri, S.J. Hashemifar, J. Lindner, I. Barsukov, R. Meckenstock, P. Kratzer, Z. Frait, M. Farle, Physical Review B 77, 104430 (5 pages), Mar. 2008
  68. First-principles study of structural and electronic properties of different phases of boron nitride, R. Ahmed, Fazal-e-Aleem, S.J. Hashemifar, H. Akbarzadeh, Physica B: Condensed Matter 400, 297-306, Nov. 2007
  69. First-Principle Study of Co2MnSi/GaAs(001) Heterostructures, N. Ghaderi, S.J. Hashemifar, H. Akbarzadeh, M. Peressi, Journal of Applied Physics 102, 074306, Oct. 2007
  70. Ab-initio study of the structural, magnetic and electric properties of NixCr1-x x={0.125, 0.25, 0.375, 0.5, 0.625, 0.75, 0.875} (in persian), R. Golsorkhtabar , S. Javad Hashemifar, H. Akbarzadeh, Iranian Journal of Physics Research 7 (1), pages. 61-72, May 2007
  71. Ab-initio study of structural and electronic properties of III-arsenide binary compounds, R. Ahmed, S.J. Hashemifar, H. Akbarzadeh, M. Ahmed, Fazal-e-Aleem, Computational Materials Science 39, 580-586, May 2007
  72. Transition metal silicides as materials for magnet-semiconductor heterostructures, P. Kratzer, S.J. Hashemifar, H. Wu, M. Hortamani, M. Scheffler, Journal of Applied Physics 101, 081725 (5 pages), Apr. 2007
  73. The barrier effect of a WxTa(1-x) nanolayer on formation of single-texture CoSi2 on Si(100), O Akhavan, A.Z. Moshfegh, S.J. Hashemifar, R. Azimirad, Semicond. Sci. Technol. 21, 1181-1192, Aug. 2006
  74. Density functional study of Zn1-xMgxSeyTe1-y Quaternary alloys, F. El Haj Hassan, S.J. Hashemifar, H. Akbarzadeh, Physical Review B 73, 195202, May 2006
  75. FP-LAPW investigations of Zn1--xBexS, Zn1-xBexSe and Zn1-xBexTe ternary alloys, H. Baaziz, Z. Charifi, F. El Haj Hassan, S.J. Hashemifar, H. Akbarzadeh, Physica Status Sollidi (b) 243, 1296-1305, May 2006
  76. Density functional theory study of the structural, electronic, and magnetic properties of dilute Cr-X alloys (X=Fe, Ru-Sb, Ta), S.J. Hashemifar, N. Ghaderi, S. Sirousi, H. Akbarzadeh, Physical Review B 73, 165111, Apr. 2006
  77. Structural and electronic properties of the wide-gap Zn1-xMgxS, Zn1-xMgxSe and Zn1-xMgxTe ternary alloys, Z. Charifi, F. El Haj Hassan, H. Baaziz, Sh. Khosravizadeh, S. Javad Hashemifar, H. Akbarzadeh, Journal of Physics: Condensed Matter 17, 7077-7088, Nov. 2005
  78. Hyperfine field on Fe, Rh, Cd and Sn nucleus probes in chromium host (in persian), S. Sirousi , N. Ghaderi , S. J. Hashemifar , H. Akbarzadeh, Iranian Journal of Physics Research 5 (1), pages  29-39, May 2005
  79. Preserving the half-metallicity at the Heusler alloy Co2MnSi(001) surface – a density functional theory study, S.J. Hashemifar, P. Kratzer, M. Scheffler, Physical Review Letters 94, 096402, Mar. 2005
  80. Structural and electronic properties of matolkite MFX (M=Sr,Ba,Pb; X=Cl,Br,I) compounds, F. El Haj Hassan, H. Akbarzadeh, S.J. Hashemifar, A. Mokhtari, Journal of Physics and Chemistry of Solids 65, 1871, Nov. 2004
  81. Single-crystalline growth of CoSi2 by refractory-interlayer-mediated epitaxy, O. Akhavan, A.Z. Moshfegh, S.J. Hashemifar, R. Azimirad, Applied Surface Science 233, 123, Jun. 2004
  82. Theoretical study of structural and electronic properties of CaFI, F. El Haj Hassan, H. Akbarzadeh, S. Javad Hashemifar, Journal of Physics: Condensed Matter 16, 3329, May 2004
  83. The growth of CoSi2 thin films in Co/W/Si(100) multilayer structures, A.Z. Moshfegh, S. Javad Hashemifar, O. Akhavan, Solid State Communications 128, 239, Nov. 2003
  84. Study of cobalt silicides formation in Co/Ta-W/Si(100) multilayer systems, A  .Z. Moshfegh, S. Javad Hashemifar, O. Akhavan, R. Azimirad, Thin Solid films 433, 298-304, Jun. 2003

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