G. Rahman

activity

20082022

most citedVacancy-induced magnetism in SnO

_{2}

: A density functional study

204 citations · 613 across the 21 of their papers we have counts for

collaborators

23 papers

cond-mat.mtrl-sci2022

A comprehensive study on the processing of Co:ZnO ceramics: defect chemistry engineering and grain growth kinetics

R. T. da Silva, J. M. Morbec, G. Rahman +1

In this report we present a systematic study on the preparation of Co:ZnO ceramics via standard solid-state route from different Co precursors (Co3O4, CoO and metallic Co) and atmo…

cond-mat.mtrl-sci2020★ 40 cited

Defect Induced Room Temperature Ferromagnetism in High Quality Co-doped ZnO Bulk Samples

M. P. F. de Godoy, X. Gratens, V. A. Chitta +6

The nature of the often reported room temperature ferromagnetism in transition metal doped oxides is still a matter of huge debate. Herein we report on room temperature ferromagnet…

cond-mat.mtrl-sci2019★ 6 cited

CrAs monolayer: Low buckled two-dimensional half-metal ferromagnet

Gul Rahman, Zakir Jahangirli

\textit{Ab-initio} calculations based on density functional theory (DFT) are performed to study the structural, electronic, and magnetic properties of two-dimensional (2D) free-sta…

cond-mat.mtrl-sci2018★ 2 cited

Defects-driven magnetism in bulk $α$ -Li $_{3}$ N

Saima Kanwal, Gul Rahman

\textit{Ab-initio} calculations based on density functional theory with local spin density approximation are used to study defects-driven magnetism in bulk $α$ -Li $_{3}$ N. Our calc…

cond-mat.mes-hall2018★ 41 cited

Enhanced band edge luminescence of ZnO nanorods after surface passivation with ZnS

Asad Ali, Gul Rahman, Tahir Ali +3

We report on the passivation of surface defects of ZnO nanorods by surface layer deposition. ZnO nanorods and ZnS-ZnO hybrid nanostructures are grown on FTO coated glass substrate…

cond-mat.mtrl-sci2017★ 17 cited

Magnetic monolayer Li $_{2}$ N: Density Functional Theory Calculations

Gul Rahman, Altaf Ur Rahman, Saima Kanwal +1

Density functional theory (DFT) calculations are used to investigate the electronic and magnetic structures of a two-dimensional (2D) monolayer Li $_{2}$ N. It is shown that bulk Li$…

cond-mat.mtrl-sci2016

Ground state structure of BaFeO $_{3}$ : Density Functional Theory Calculations

Gul Rahman, Saad Sarwar

Using density functional theory calculations, the ground state structure of BaFeO $_{3}$ (BFO) is investigated with local spin density approximation (LSDA). Cubic, tetragonal, orthorh…

cond-mat.mtrl-sci2015★ 7 cited

Strain and correlation induced half-metallic ferromagnetism in orthorhombic BaFeO $_{3}$

Gul Rahman, Saad Sarwar

Using first-principles calculations, the electronic and magnetic properties of orthorhombic BaFeO $_{3}$ (BFO) are investigated with local spin density approximation (LSDA). The cal…

cond-mat.mtrl-sci2015★ 13 cited

Nitrogen-induced Ferromagnetism in BaO

Gul Rahman

Density functional theory with local spin density approximation has been used to propose possible room temperature ferromagnetism in N-doped NaCl-type BaO. Pristine BaO is a wide b…

cond-mat.mtrl-sci2014

Elastic and magnetic properties of cubic Fe $_{4}$ C from first-principles

Gul Rahman, Haseen Ullah Jan

First-principles based on density functional theory is used to study the phase stability, elastic, magnetic, and electronic properties of cubic (c)-Fe $_{4}$ C. Our results show that c…

cond-mat.mtrl-sci2014★ 6 cited

Spin-polarized surface state in Li-doped SnO $_{2}$ (001)

Naseem Ud Din, Gul Rahman

Using LDA+ $U$ , we investigate Li-doped rutile SnO $_{2}$ (001) surface. The surface defect formation energy shows that it is easier for Li to be doped at surface Sn site than bulk Sn s…

cond-mat.mtrl-sci2013

Jahn-Teller distortion induced magnetic phase transition in cubic BaFeO $_{3}$

Gul Rahman, Juliana M. Morbec, Rubén Ferradás +1

Using density functional theory (DFT) with local density approximation (LDA) and generalized gradient approximation (GGA) correlation functionals, the electronic and magnetic struc…

cond-mat.mtrl-sci2013★ 12 cited

Distortion and electric field control of band structure of silicene

Gul Rahman

Density functional theory with local density approximation for exchange and correlation functional is used to tune the electronic band structure of silicene monolayer. The cohesive…

cond-mat.mtrl-sci2012★ 28 cited

Intrinsic Magnetism in Nanosheets of SnO $_{2}$ : A First-principles Study

Gul Rahman, Victor M. Garcia-Suarez, J. M. Morbec

We propose intrinsic magnetism in nanosheets of SnO $_{2}$ , based on first-principles calculations. The electronic structure and spin density reveal that $p$ orbitals of the oxygen…

cond-mat.mtrl-sci2012★ 45 cited

Stabilizing intrinsic defects in SnO $_{2}$

Gul Rahman, Naseem Ud Din, Victor M. Garcia-Suarez +1

TThe magnetism and electronic structure of Li-doped SnO $_{2}$ are investigated using first-principles LDA/LDA $+ U$ calculations. We find that Li induces magnetism in SnO $_{2}$ when…

cond-mat.mtrl-sci2012★ 42 cited

Role of vacancies in the magnetic and electronic properties of SiC nanoribbons: an ab initio study

Juliana M. Morbec, Gul Rahman

Using ab-initio calculations based on density functional theory, we investigate the effects of vacancies on the electronic and magnetic properties of zigzag SiC nanoribbons (Z-SiCN…

cond-mat.mtrl-sci2012★ 8 cited

A first-principles investigation on the effects of magnetism on the Bain transformation of $α$ -phase FeNi systems

Gul Rahman, In Gee Kim, H. K. D. H. Bhadeshia

The effects of magnetism on the Bain transformation of $α$ -phase FeNi systems are investigated by using the full potential linearized augmented plane wave (FLAPW) method based on t…

cond-mat.mtrl-sci2012★ 13 cited

Ab initio prediction of pressure-induced structural phase transition of superconducting FeSe

Gul Rahman, In Gee Kim, Arthur J. Freeman

External pressure driven phase transitions of FeSe are predicted using \textit{ab initio} calculations. The calculations reveal that $α$ -FeSe takes transitions to NiAs-type, MnP-ty…

cond-mat.mtrl-sci2010★ 47 cited

First-principles investigation of magnetism and electronic structures of substitutional $3 d$ transition-metal impurities in bcc Fe

Gul Rahman, In Gee Kim, H. K. D. H. Bhadeshia +1

The magnetic and electronic structures of $3 d$ impurity atoms from Sc to Zn in ferromagnetic body-centered cubic iron are investigated using the all-electron full-potential lineari…

cond-mat.mtrl-sci2010★ 7 cited

First-principles prediction of spin-density-reflection symmetry driven magnetic transition of CsCl-type FeSe

Gul Rahman, In Gee Kim, Arthur J. Freeman

Based on results of density functional theory (DFT) calculations with the local spin density approximation (LSDA) and the generalized gradient approximation (GGA), we propose a new…

cond-mat.mtrl-sci2010★ 19 cited

Strain-induced half-metallic ferromagnetism in zinc blende CrP/MnP superlattice: First-principles study

Gul Rahman

Using first-principles calculations within generalized gradient approximation, the electronic and magnetic properties of zinc blende (zb) CrP/MnP superlattice are investigated. The…

cond-mat.mtrl-sci2010★ 56 cited

Surface-induced magnetism in C-doped SnO $_{2}$

Gul Rahman, Víctor M. García-Suárez

The magnetism of C-doped SnO $_{2}$ (001) surfaces is studied using first-principles calculations. It is found that carbon does not induce magnetism in bulk SnO $_{2}$ when located a…

cond-mat.mtrl-sci2008★ 204 cited

Vacancy-induced magnetism in SnO $_{2}$ : A density functional study

Gul Rahman, Víctor M. García-Suárez, Soon Cheol Hong

We study the magnetic and electronic properties of defects in SnO $_{2}$ using pseudopotential and all electron methods. Our calculations show that bulk SnO $_{2}$ is non-magnetic, b…

A comprehensive study on the processing of Co:ZnO ceramics: defect chemistry engineering and grain growth kinetics

Defect Induced Room Temperature Ferromagnetism in High Quality Co-doped ZnO Bulk Samples

CrAs monolayer: Low buckled two-dimensional half-metal ferromagnet

Defects-driven magnetism in bulk α-Li3​N

Enhanced band edge luminescence of ZnO nanorods after surface passivation with ZnS

Magnetic monolayer Li2​N: Density Functional Theory Calculations

Ground state structure of BaFeO3​: Density Functional Theory Calculations

Strain and correlation induced half-metallic ferromagnetism in orthorhombic BaFeO3​

Nitrogen-induced Ferromagnetism in BaO

Elastic and magnetic properties of cubic Fe4​C from first-principles

Spin-polarized surface state in Li-doped SnO2​(001)

Jahn-Teller distortion induced magnetic phase transition in cubic BaFeO3​

Distortion and electric field control of band structure of silicene

Intrinsic Magnetism in Nanosheets of SnO2​: A First-principles Study

Stabilizing intrinsic defects in SnO2​

Role of vacancies in the magnetic and electronic properties of SiC nanoribbons: an ab initio study

A first-principles investigation on the effects of magnetism on the Bain transformation of α-phase FeNi systems

Ab initio prediction of pressure-induced structural phase transition of superconducting FeSe

First-principles investigation of magnetism and electronic structures of substitutional 3d transition-metal impurities in bcc Fe

First-principles prediction of spin-density-reflection symmetry driven magnetic transition of CsCl-type FeSe

Strain-induced half-metallic ferromagnetism in zinc blende CrP/MnP superlattice: First-principles study

Surface-induced magnetism in C-doped SnO2​

Vacancy-induced magnetism in SnO2​: A density functional study

Defects-driven magnetism in bulk $α$ -Li $_{3}$ N

Magnetic monolayer Li $_{2}$ N: Density Functional Theory Calculations

Ground state structure of BaFeO $_{3}$ : Density Functional Theory Calculations

Strain and correlation induced half-metallic ferromagnetism in orthorhombic BaFeO $_{3}$

Elastic and magnetic properties of cubic Fe $_{4}$ C from first-principles

Spin-polarized surface state in Li-doped SnO $_{2}$ (001)

Jahn-Teller distortion induced magnetic phase transition in cubic BaFeO $_{3}$

Intrinsic Magnetism in Nanosheets of SnO $_{2}$ : A First-principles Study

Stabilizing intrinsic defects in SnO $_{2}$

A first-principles investigation on the effects of magnetism on the Bain transformation of $α$ -phase FeNi systems

First-principles investigation of magnetism and electronic structures of substitutional $3 d$ transition-metal impurities in bcc Fe

Surface-induced magnetism in C-doped SnO $_{2}$

Vacancy-induced magnetism in SnO $_{2}$ : A density functional study