Iranian Journal of Physics Research

Keywords = density functional theory

Number of Articles: 35

Uniaxial Strain Effects on Electronic Transport Properties of Hydrogenated beta12 Borophene: A First-Principles Study

Volume 26, Issue 1, Spring 2026, Pages 131-145

https://doi.org/10.47176/ijpr.26.1.02221

Mansoureh Pashangpour

Investigation of electronic and thermal properties of SnN-InO by using density functional theory

Volume 24, Issue 2, Summer 2024, Pages 183-189

https://doi.org/10.47176/ijpr.24.2.11830

Mojtaba Ashhadi, Tahereh Shabanzade Hesari

The magnetic and half-metallic properties of the d0-quaternary Heusler alloys KYBX(Y=Ca or Sr, X=S or Se) in ab-initio approach

Volume 24, Issue 2, Summer 2024, Pages 227-235

https://doi.org/10.47176/ijpr.24.4.51893

maryam eliasi, Ali Mokhtari

Investigation of the Effect of Yttrium Doping on Oxygen Ion Diffusion in Zirconia using DFT Method for Enhancing SOFC Electrolyte Design

Volume 24, Issue 1, Spring 2024, Pages 51-59

https://doi.org/10.47176/ijpr.24.1.21803

MohammadAli Ahmadzadeh, Masoud Panjepour, S. Javad Hashemifar

g-SiC and g-SiC2 siligraphenes as two multifunctional H2S sensing materials

Volume 23, Issue 4, Winter 2024, Pages 585-596

https://doi.org/10.47176/ijpr.23.4.71721

Hamed Mahdavinejad, Rosa Safaiee, Mohamad Hossein Sheikhi

Theoretical investigation of using armchair and zigzag ‎carbon nano rings for DNA sequencing based on density ‎functional theory

Volume 22, Issue 4, Winter 2023, Pages 879-897

https://doi.org/10.47176/ijpr.22.4.51450

Eshagh Khodaparast Siyahmazgi, Mohammad Qasemnazhand, Farah Marsusi

Ab initio study of electronic and thermoelectric properties of a new B2CO monolayer

Volume 22, Issue 2, Summer 2022, Pages 305-313

https://doi.org/10.47176/ijpr.22.2.51243

mojtaba Ashhadi, Davoud Vahedi Fakhrabad

Investigation of electron transport properties in fullerene and fullerane nanocages

Volume 21, Issue 3, Autumn 2021, Pages 441-448

https://doi.org/10.47176/ijpr.21.3.01146

M Qasemnazhand, F Khoeini, M Badakhshan

Comparison of mechanical, optical and electronic transport properties of ‎isotropic and anisotropic borophosphene

Volume 20, Issue 4, Winter 2021, Pages 759-771

https://doi.org/10.47176/ijpr.20.4.11149

M Pashangpour

Effect of doping Si on the structural, electronic and optical properties of GaAs nanostructures

Volume 20, Issue 3, Autumn 2020, Pages 501-513

https://doi.org/10.47176/ijpr.20.3.37611

M Bigmoradi, H Shafieigol

Investigation of the mechanical and electronic transport properties of graphene-like borophene oxide under small strains

Volume 20, Issue 2, Summer 2020, Pages 225-234

https://doi.org/10.47176/ijpr.20.2.21004

M Pashangpour

Investigation of electronic and optical properties of novel graphene-like GeS2 monolayer by density function theory

Volume 20, Issue 2, Summer 2020, Pages 259-265

https://doi.org/10.47176/ijpr.20.2.35991

H R Alborznia, S T Mohammadi

Engineering energy gap of the carbon saturated nanowire and investigating the ammonia molecule doping effects by using the initial calculations (Ab initio)

Volume 19, Issue 2, Summer 2019, Pages 241-248

https://doi.org/10.29252/ijpr.19.2.241

F marsusi, S M monavari

Elastic constants and their variation by pressure in the cubic PbTiO3 compound using IRelast computational package within the density functional theory

Volume 19, Issue 1, Spring 2019, Pages 37-48

https://doi.org/10.29252/ijpr.19.1.5

R Ebrahimi-Jaberi;, J Nematollahi, H Gharagoozloo, S Jalali-Asadabadi, M Jamal

Investigation of electron correlation effects in armchair silicene nanoribbons

Volume 19, Issue 1, Spring 2019, Pages 49-59

https://doi.org/10.29252/ijpr.19.1.6

F Bagherpour, B Abediravan

Study of the stability and interwall distance of (6,0)@(n,0) double-walled silicon carbide nanotubes by the vdW-DFT method

Volume 18, Issue 4, Winter 2019, Pages 705-711

https://doi.org/10.29252/ijpr.18.4.705

T Movlarooy, M Motaharinezhad, S Hessami Pilehrood

Calculation of hyperfine coupling constant and the g tensor of alanine radicals at different crystal temperatures based on Density Functional Theory (DFT)

Volume 18, Issue 4, Winter 2019, Pages 713-721

https://doi.org/10.29252/ijpr.18.4.713

M Janbazi roodbali, Y Taghipour Azar, F Ziaie

Carbon K edge structures of molecular crystals from first-principles: A comparison between phenanthrene and anthracene

Volume 18, Issue 3, Autumn 2018, Pages 490-490

https://doi.org/10.29252/ijpr.18.3.490

H Nejatipour, M Dadsetani

Engineering energy gap of the carbon saturated nanowire and investigation of ammonia molecule doping effects by using initial calculations (Ab initio).

Volume 18, Issue 2, Summer 2018, Pages 313-320

https://doi.org/10.29252/ijpr.18.2.313

F marsusi, S M monavari

Crystal field and Ce3+ ion energy levels of CeCl3 compound

Volume 18, Issue 1, Spring 2018, Pages 105-113

https://doi.org/10.29252/ijpr.18.1.105

L Mollabashi, E Sadeghi Kelishadi, S Jalali-Asadabadi

Investigation of solution effect on the EPR spectrum of alanine radicals based on density functional theory

Volume 18, Issue 1, Spring 2018, Pages 139-150

https://doi.org/10.29252/ijpr.18.1.139

M Janbazi, Y Taghipour Azar, F Ziaie

Simulation of the physical properties of BaMnxMo1-xO3 (x=0, 0.5, 1) perovskite compound using density functional theory and Hubbardâs correction

Volume 18, Issue 1, Spring 2018, Pages 151-156

https://doi.org/10.29252/ijpr.18.1.151

A mokhtari, R Ebrahimi Jaberi

Feasibility of the use of ( ZnxHg(1-x)Te ternary compound as a spectrometer of nuclear radiations

Volume 18, Issue 1, Spring 2018, Pages 157-162

https://doi.org/10.29252/ijpr.18.1.157

H Ghasemi, A Mokhtari, F Payami, V Soleimanian

Investigation into the temperature dependence of isotropic- nematic phase transition of Gay- Berne liquid crystals

Volume 14, Issue 3, Autumn 2014, Pages 57-65

A Avazpour, S M Hekmatzadeh

Study of the electronic and magnetic properties of A2Ti2O7 (A=Er, Tb)

Volume 14, Issue 1, Spring 2014, Pages 33-44

E Khorasani, N Deylinazar, M Alaei,, F Shahbazi

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Iranian Journal of Physics Research

Uniaxial Strain Effects on Electronic Transport Properties of Hydrogenated beta12 Borophene: A First-Principles Study

Investigation of electronic and thermal properties of SnN-InO by using density functional theory

The magnetic and half-metallic properties of the d0-quaternary Heusler alloys KYBX(Y=Ca or Sr, X=S or Se) in ab-initio approach

Investigation of the Effect of Yttrium Doping on Oxygen Ion Diffusion in Zirconia using DFT Method for Enhancing SOFC Electrolyte Design

g-SiC and g-SiC2 siligraphenes as two multifunctional H2S sensing materials

Theoretical investigation of using armchair and zigzag ‎carbon nano rings for DNA sequencing based on density ‎functional theory

Ab initio study of electronic and thermoelectric properties of a new B2CO monolayer

Investigation of electron transport properties in fullerene and fullerane nanocages

Comparison of mechanical, optical and electronic transport properties of ‎isotropic and anisotropic borophosphene

Effect of doping Si on the structural, electronic and optical properties of GaAs nanostructures

Investigation of the mechanical and electronic transport properties of graphene-like borophene oxide under small strains

Investigation of electronic and optical properties of novel graphene-like GeS2 monolayer by density function theory

Engineering energy gap of the carbon saturated nanowire and investigating the ammonia molecule doping effects by using the initial calculations (Ab initio)

Elastic constants and their variation by pressure in the cubic PbTiO3 compound using IRelast computational package within the density functional theory

Investigation of electron correlation effects in armchair silicene nanoribbons

Study of the stability and interwall distance of (6,0)@(n,0) double-walled silicon carbide nanotubes by the vdW-DFT method

Calculation of hyperfine coupling constant and the g tensor of alanine radicals at different crystal temperatures based on Density Functional Theory (DFT)

Carbon K edge structures of molecular crystals from first-principles: A comparison between phenanthrene and anthracene

Engineering energy gap of the carbon saturated nanowire and investigation of ammonia molecule doping effects by using initial calculations (Ab initio).

Crystal field and Ce3+ ion energy levels of CeCl3 compound

Investigation of solution effect on the EPR spectrum of alanine radicals based on density functional theory

Simulation of the physical properties of BaMnxMo1-xO3 (x=0, 0.5, 1) perovskite compound using density functional theory and Hubbardâs correction

Feasibility of the use of ( ZnxHg(1-x)Te ternary compound as a spectrometer of nuclear radiations

Investigation into the temperature dependence of isotropic- nematic phase transition of Gay- Berne liquid crystals

Study of the electronic and magnetic properties of A2Ti2O7 (A=Er, Tb)

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