19 citations · 89 across the 18 of their papers we have counts for
18 papers
Driven charge density modulation by spin density wave and their coexistence interplay in SmFeAsO: A first-principles study
Toktam Morshedloo, Ali Kazempour, Hamideh Shakeripour +2
We use density functional theory to investigate effects of spin-orbit coupling and single-stripe-type antiferromagnetic (sAFM) ordering on the crystal structure and electronic prop…
A benchmark of first-principles methods for accurate prediction of semiconductor band gaps
Saeid Abedi, Mehdi Tarighi Ahmadpour, Samira Baninajarian +4
The band gap is an important parameter of semiconductor materials that influences several functional properties, in particular optical properties. However, a fast and reliable firs…
AlB and AlB monolayers: emergence of multiple two-dimensional Dirac nodal line semimetals with novel properties
Saeid Abedi, Esmaeil Taghizadeh Sisakht, S. Javad Hashemifar +3
Topological semimetal phases in two-dimensional (2D) materials have gained widespread interest due to their potential applications in developing nanoscale devices. Despite the pred…
Novel First-Principles Insights into Graphene Fluorination
Tahereh Malakoutikhah, S. Javad Hashemifar, Mojtaba Alaei
Comprehensive first-principles calculations are performed on diverse arrangements of relevant chemical defects in fluorographene to provide accurate microscopic insights into the p…
Ab initio analysis of some Ge-based 2D nanomaterials
Ali Ghojavand, S. Javad Hashemifar, Mahdi Tarighi Ahmadpour +3
The structural, electronic and dynamical properties of a group of 2D germanium-based compounds, including GeC, GeN, GeO, GeSi, GeS, GeSe, and germanene, are investigated by employi…
Effects of strain on electronic and magnetic properties of Co/WS junction: a density functional and Monte Carlo study
Hamideh Kahnouji, S. Javad Hashemifar, Nafiseh Rezaei +1
In this work, density functional computations and Monte Carlo simulations are performed to investigate structural, electronic, magnetic, and thermodynamic properties of Co/WS j…
Ab initio investigation of magnetic ordering in the double perovskite SrNiWO
Nafise Rezaei, Tayebehsadat Hashemifar, Mojtaba Alaei +3
{\it Ab initio} calculations, GGA/GGA+, are used to propose a spin Hamiltonian for the B-site ordered double perovskite, SrNiWO. Our results show that the exchange i…
First-principles study of MoS and MoSe nanoclusters in the framework of evolutionary algorithm and density functional theory
Zohre Hashemi, Shohreh Rafiezadeh, Roohollah Hafizi +2
Evolutionary algorithm is combined with full-potential ab-initio calculations to investigate conformational space of (MoS) and (MoSe) (n=1-10) nanoclusters and to i…
First-principles insights into ultrashort laser spectroscopy of molecular nitrogen
Mohammad Reza Jangrouei, S. Javad Hashemifar
In this research, we employ accurate time-dependent density functional calculations for ultrashort laser spectroscopy of nitrogen molecule. Laser pulses with different frequencies,…
Calculated Structural and Electronic Interactions of the nano dye molecule () with a iodide/triiodide redox shuttle
E. Shomali, I. Abdolhosseini Sarsari, S. Javad Hashemifar +1
In this paper, dye sensitized solar cell based on nano dye molecule N3 are investigated by using density functional computations. The main focus is on the N3 dye molecule and corre…
First-principles structure search for the stable isomers of stoichiometric WS2 nano-clusters
Roohollah Hafizi, S. Javad Hashemifar, Mojtaba Alaei +2
In this paper, we employ evolutionary algorithm along with the full-potential density functional theory (DFT) computations to perform a comprehensive search for the stable structur…
Ab-initio investigation of structural, electronic, and optical properties of (5,0) finite-length carbon nanotube
Mahdi Tarighi Ahmadpour, S. Javad Hashemifar, Ali Rostamnejadi
We use density functional computations to study the size effects on the structural, electronic, magnetic, and optical properties of (5,0) finite carbon nanotubes (FCNT), with lengt…
First-principles insights into f magnetism, a case study on some magnetic pyrochlores
Najmeh Deilynazar, Elham Khorasani, Mojtaba Alaei +1
First-principles calculations are performed to investigate f magnetism in ATiO (A=Eu, Gd, Tb, Dy, Ho, Er, Yb) magnetic pyrochlore oxides. The Hubbard U parameter and th…
Density-functional study of the pure and palladium doped small copper and silver clusters
Hamideh Kahnouji, Halimeh Najafvandzadeh, S. Javad Hashemifar +2
The size-dependent electronic, structural, magnetic and vibrational properties of small pure cop- per and silver clusters and their alloys with one and two palladium atoms are stud…
Density functional investigation of spin polarization in bulk and thin films of nitrogen intercalated Cu3N
Seyed Mojtaba Rezaei Sani, Masoud Karimipour, Marzieh Ghoohestani +1
It has been reported theoretically that the intercalation of nitrogen in the voids of the rather open cubic structure of bulk Cu3N build up a magnetic structure. In an extended eff…
First-principles study of structural, electronic and thermodynamic properties of (ZnO)(n=2-16) clusters
I. Abdolhosseini Sarsari, S. Javad Hashemifar, Hadi Salamati +1
The structural, electronic, and vibrational thermodynamic properties of the (ZnO) (n=2-16) clusters are studied using density functional - full potential computations. The resu…
Ab-initio study of different structures of CaC: Magnetism, Bonding, and Lattice Dynamics
Zahra Nourbakhsh, S. Javad Hashemifar, Hadi Akbarzadeh
On the basis of ab-initio pseudopotential calculations, we study structural, magnetic, dynamical, and mechanical properties of the hypothetical CaC ionic compound in the rock-salt…
Quasiparticle electronic structure of charged oxygen vacancies in TiO2
Ali Kazempour, Seyed Javad Hashemifar, Hadi Akbarzadeh
We studied the oxygen vacancies() in rutile TiO2 by using approximation on top of GGA+ as a method of choice to improve the gap. Since there is no extensive agre…