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Density Functional Theory of : Diluted Magnetic Semiconductors Surface and Interface Magnetism Nanomagnetism (tubes, sheets, ribbons) Superlattices Mechanical Properties Multiferroics Thermoelectrics 2D Materials |
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CrAs monolayer: Low buckled two-dimensional half-metal ferromagnetic Gul Rahman and Z. Jahangirli Rapid Research Letters (2019) Dynamically Stable Topological Phase of Arsenene Gul Rahman, Asad Mehmood, and Vıctor M. Garc´ıa-Su´arez Scientific Reports, 9 7966 (2019). Thermoelectric properties of KCaF3 Asad Ali, Altaf Ur Rahman Gul Rahman Physica B 565, 18,(2019) Oxygen Vacancy Revived Phonon-Glass Electron-Crystal in SrTiO3 Jamil Ur Rahman, Woo Hyun Nam, Nguyen Van Du, Gul Rahman, Altaf Ur Rahman, Won-Seon Seo, Weon Ho Shin Myong Ho Kim, and Soonil Lee Journal of the European Ceramic Society 39 358 (2019 Commensurate versus incommensurate heterostructures of group-III monochalcogenides Altaf Ur Rahman, Juliana M. Morbec, Gul Rahman,Peter Kratzer Phys. Rev. Mat. 2, 094002 (2018). Enhanced electronic and magnetic properties by functionalization of monolayer GaS via substitutional doping and adsorption Altaf Ur Rahman, Gul Rahman,Peter Kratzer J. Phys.: Condens. Matter 30 195805 (2018). Defects-driven magnetism in Li3N Saima Kanwal Gul Rahman J. Mag. Mag. Mat. 466,192 (2018). Enhanced band edge luminescence of ZnO nanorods after surface passivation with ZnS Asad Ali, Gul Rahman, Tahir Ali, M. Nadeem , S.K Hasanain, M.Sultan Physica E: Low-dimensional Systems and Nanostructures. 103,329 (2018). Single-atom vacancy in monolayer phosphorene: A comprehensive study of stability and magnetism under applied strain Juliana M Morbec Gul Rahman Peter Kratzer J. Mag. Mag. Mat. 465,546 (2018). Multifunctional Nanostructured Co-doped ZnO: The Co Spatial Distribution and the Correlated Magnetic Properties da Silva, Rafael; Mesquita, Alexandre; de Zevallos, Angela; Chiaramonte, Thalita; Gratens, Xavier; Chitta, Valmir Antonio; Morbec, Juliana Maria; Gul Rahman; Garc´ıa-Su´arez, V˜ Actor; Doriguetto, Antonio; Bernardi, Maria Ines; de Carvalho, Hugo Phys. Chem. Chem. Phys.20 20257, (2018) Localized double phonon scattering and DOS-induced thermoelectric enhancement of degenerate nonstoichiometric Li1xNbO2 compounds Jamil Ur Rahman, Nguyen Van Du, Gul Rahman, V. M. Garc´ıa-Su´arez, Won-Seon Seo, Myon Ho Kim and Soonil Lee RSC Adv., 7, 53255 (2017). Magnetic monolayer Li2N: Density Functional Theory calculations Gul Rahman, Altaf Ur Rahman, Saima Kanwal and Peter Kratzer Euro Phys. Lett., 119, 57002 (2017). Thermoelectric properties of n and p-type Cubic and Tetragonal XTiO3 (X=Ba,Pb): A Density Functional Theory Study Gul Rahman and Altaf Ur Rahman (Accepted, Physica B 2017) Development of spontaneous magnetism and half-metallicity in monolayer MoS2 Altaf Ur Rahman, Gul Rahman and V. M. García-Suárez J. Magn. Magn. Mater.(doi.org/10.1016/j.jmmm.2017.07.042) (2017) Ground state structure of BaFeO3: DFT calculations Gul Rahman and Saad Sarwar (Accepted, pss B 2015) J. Supercond. Nov. Magn. (DOI 10.1007/s10948-017-4223-1),(2017) Elastic and magnetic properties of Fe4C from first-principles Gul Rahman and Haseen Ullah Jan J. Supercond. Nov. Magn. (DOI 10.1007/s10948-017-4224-0),(2017) Strain and correlation induced half-metallic ferromagnetism in orthorhombic BaFeO3. Gul Rahman and Saad Sarwar, Phys. Status Solidi B 1-6, (2015). Nitrogen-induced Ferromagnetism in BaO Gul Rahman (RSC Adv. (DOI 10.1039/C5RA03573B) (2015)) Distortion induced magnetic phase transition in cubic BaFeO3: Density Functional Theory Gul Rahman, Juliana M. Morbec, R. Ferradás, and V. M. García-Suárez J. Magn. Magn. Mater. (DOI 10.1016/j.jmmm.2015.11.002) (2015) Spin-polarized surface state in Li-doped SnO2(001) Naseem Ud Din and Gul Rahman RSC Adv. 4, 29884(2014) Distortion and electric field control of band structure of silicene Gul Rahman Euro Phys. Lett, 105, 37012 (2014) . Role of vacancies in the magnetic and electronic properties of SiC nanoribbons: an ab initio study J. M. Morbec and Gul Rahman (2013) Phys.Rev.B 87, 115428 (2013) Stabilizing intrinsic defects in SnO2 Gul Rahman, Naseem Ud Din, Vä±ctor M. Garcä±a-Suarez, and E. Kan Phys.Rev.B 87, 205205 (2013) Epitaxial growth of BaTiO3 on MgO: First-principles calculations Sobia Qadir and Gul Rahman (2013) Submitted Under Review.
Intrinsic Magnetism in Nanosheets of SnO2: A First-principles Study Gul Rahman, Vä±ctor M. Garcä±a-Suarez, and J. M. Morbec J. Magn. Magn. Mater. 328, 104 (2013) Spin polarization in Co-doped ZnO: Ab-initio Calculations Vä±ctor M. Garcä±a-Suarez, Gul Rahman, and J. S. Thakur (2012) Submitted Under Review.
A first-principles investigation on the effects of magnetism on the Bain transformation of alpha-phase FeNi systems Gul Rahman, In Gee Kim, H. K. D. H. Bhadeshia J. Appl. Phys. 111, 063503(2012)
Ab initio prediction of pressure-induced structural phase transition of superconducting FeSe Gul Rahman, In Gee Kim, and A. J. Freeman J. Phys.: Condens. Matter 24, 095502 (2012)
Ab-initio study on magnetism of Al impurity in bcc Fe Gul Rahman and In Gee Kim J. Magnetics 16, 1 (2011)
First-principles prediction of spin-density-reflection symmetry driven magnetic transition of CsCl-type FeSe Gul Rahman, In Gee Kim, and A. J. Freeman J. Magn. Magn. Mater. 322, 3153 (2010)
A systematic study on iron carbides from first-principles In Gee Kim, Gul Rahman, Jae Hoon Jang, You Young Song, Seung-Woo Seo, H. K. D. H. Bhadeshia, A. J. Freeman, and G. B. Olson Materials Science Forum 654-656 47-50 (2010).
Magnetism and electronic structures of 3d transition-metal impurities in bcc Fe: A first-principles study Gul Rahman, In Gee Kim, H. K. D. H. Bhadeshia, and A. J. Freeman Phys.Rev.B 81 184423 (2010).
Strain-induced half metallic ferromagnetism in zinc blende CrP/MnP superlattice: First-principles study Gul Rahman Phys.Rev.B 81, 124410 (2010).
Surface-induced magnetism in C-doped SnO2 Gul Rahman and Vä±ctor M. Garcä±a-Suarez Appl.Phys.Lett. 96, 052508 (2010).
A Convergence Test of the Full-potential Linearized Augmented Plane Wave (FLAPW) Method: Ferromagnetic BCC Bulk Fe Seung-Woo Seo, You Young Song, Gul Rahman, In Gee Kim, Michael Weinert, and A. J. Freeman J. Magnetics 14, 137 (2009).
Magnetic and electronic etructure calculations of Antiferromagnetic Mn2As Gul Rahman J. Magn. Magn. Mater. 321, 2775 (2009).
Magnetic Properties of Anti-perovskite Tetracobalt Nitride Surfaces: A First-principles Study Gul Rahman, In Gee Kim, Lee-Hyun Cho, Beata Bia lek and Jae Il Lee J.Korean. Phys. Soc. 54, 145 (2009).
A First-principles Study on Magnetic and Electronic Properties of Ni Impurity in bcc Fe Gul Rahman and In Gee Kim J. Magnetics 13, 124 (2008).
A First-principles Study on the Effects on Magnetism of Si Impurity in BCC Fe by Considering Spin-orbit Coupling Gul Rahman, In Gee Kim, and Sam Kyu Chang J. Korean Magnetic Soc. 18, 211 (2008).
Vacancy-induced magnetism in SnO2: A density functional study Gul Rahman, Vä±ctor M. Garcä±a-Suarez, and Soon Cheol Hong Phys. Rev. B 78, 184404 (2008).
Possible magnetism of Be-doped BN nanotubes Gul Rahman and Soon Cheol Hong J. Nanosci. Nanotechnol. 8, 4711 (2008).
Magnetism of zinc blende Fe chalcogenides: First-principles Calculations Gul Rahman, Sunglae Cho, and Soon Cheol Hong J. Korean. Phys. Soc. 53, 380 (2008).
Electronic and magnetic properties of digitally Ti doped InP. A first-principles study Gul Rahman, Sunglae Cho, and Soon Cheol Hong Physica Status Solidi (a) 205, 1860 (2008).
Half metallic ferromagnetism of Mn doped AlSb: A first-principles study Gul Rahman, Sunglae Cho, and Soon Cheol Hong Physica Status Solidi (b) 244, 4435 (2007). Magnetism of zinc blende CrP(001) surface. Gul Rahman, Sunglae Cho, and Soon Cheol Hong J. Magn. Magn. Mater. 310, 2192 (2007).
Magnetic and electronic structures of zinc blende FeX (X=P, As, Sb) by first-principles calculations. Gul Rahman, Sunglae Cho, and Soon Cheol Hong J. Magn. Magn. Mater. 304, e146 (2006).
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