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Journal Articles

Delving into optoelectronic insights: A DFT study of [NH₃ (CH₂)₄ NH₃] CdCl₄ hybrid perovskite

Sana Mazouar, Hafida Ziouani, Muhammad Ali, Abdelilah Taoufik, El Mostafa Khechoubi, Mahmoud Ettakni

AIP Conf. Proc. 3241, 020005 (2024)

https://doi.org/10.1063/5.0247171

Published: December 2024

View article titled, Delving into optoelectronic insights: A DFT study of [NH3 (CH2)4 NH3] CdCl4 hybrid perovskite

Journal Articles

Size effects on the electronic and vibrational properties of MgO wurtzoids: A density functional theory study

Ahmed K. Sameer, Mohammed N. Jasim

AIP Conf. Proc. 3079, 020028 (2024)

https://doi.org/10.1063/5.0202097

Published: April 2024

View article titled, Size effects on the electronic and vibrational properties of MgO wurtzoids: A density functional theory study

Journal Articles

Half-metallic behavior of iron-doped hydrogen saturated silicon (100) nanowire: A first-principle study

Hemant Arora, Arup Samanta

AIP Conf. Proc. 3067, 020008 (2024)

https://doi.org/10.1063/5.0204386

Published: April 2024

View article titled, Half-metallic behavior of iron-doped hydrogen saturated silicon (100) nanowire: A first-principle study

Journal Articles

First principle study on pure BFO

Aravind Haria, Dhanya Sumanadevi Radhakrishnan, Jyotirmayee Satapathy

AIP Conf. Proc. 3067, 020020 (2024)

https://doi.org/10.1063/5.0204380

Published: April 2024

View article titled, First principle study on pure BFO

Journal Articles

Computations of the structural and optoelectronic properties of CdZnS₂ based on DFT

Hansraj Karwasara, Karina Khan, Jagrati Sahariya, Amit Soni

AIP Conf. Proc. 3025, 040001 (2024)

https://doi.org/10.1063/5.0203705

Published: March 2024

View article titled, Computations of the structural and optoelectronic properties of CdZnS2 based on DFT

Journal Articles

Pure and hybrid DFT computations and compton spectroscopy measurements of Al₂O₃

Hukmi Chand Suthar, N. L. Heda, B. L. Ahuja

AIP Conf. Proc. 3025, 040003 (2024)

https://doi.org/10.1063/5.0201895

Published: March 2024

View article titled, Pure and hybrid DFT computations and compton spectroscopy measurements of Al2O3

Journal Articles

Halfmetallic ferromagnetism of Ti₂FeP Heusler alloy: A first principles study

Aparna Dixit, Jisha Annie Abraham, Ramesh Sharma, Abhishek Kumar Mishra

AIP Conf. Proc. 2995, 020148 (2024)

https://doi.org/10.1063/5.0178188

Published: January 2024

View article titled, Halfmetallic ferromagnetism of Ti2FeP Heusler alloy: A first principles study

Journal Articles

Thermoelectric properties of K₂SnBr₆: A DFT insight

Debidatta Behera, Ramesh Sharma, Sanat Kumar Mukherjee

AIP Conf. Proc. 2995, 020122 (2024)

https://doi.org/10.1063/5.0178499

Published: January 2024

View article titled, Thermoelectric properties of K2SnBr6: A DFT insight

Journal Articles

First-principles insight onto structural, elastic and thermodynamical properties of quaternary CoFeTiSn Heusler alloy

Gitanjali Pagare, Shubha Dubey, N. K. Gaur

AIP Conf. Proc. 2800, 020095 (2023)

https://doi.org/10.1063/5.0163958

Published: September 2023

View article titled, First-principles insight onto structural, elastic and thermodynamical properties of quaternary CoFeTiSn Heusler alloy

Journal Articles

DFT calculations on heat capacity and Debye temperature of Cs₂GeF₆ perovskite under high temperature and pressure

Preeti Kumari, C. Ashwathkumaran, Vipul Srivastava

AIP Conf. Proc. 2800, 020315 (2023)

https://doi.org/10.1063/5.0163161

Published: September 2023

View article titled, DFT calculations on heat capacity and Debye temperature of Cs2GeF6 perovskite under high temperature and pressure

Journal Articles

Abinitio calculations of structural, electronic, and thermodynamic performance of Cs₂GeF₆ perovskite

Preeti Kumari, Ramesh Sharma, Vipul Srivastava, Rabah Khenata

AIP Conf. Proc. 2800, 020010 (2023)

https://doi.org/10.1063/5.0163083

Published: September 2023

View article titled, Abinitio calculations of structural, electronic, and thermodynamic performance of Cs2GeF6 perovskite

Journal Articles

Comparative study of structural, electronic and magnetic properties of XBi (X = Gd, Tb, Dy, Ho, Er) alloys

A. Touia, S. Belgacem

AIP Conf. Proc. 2743, 020016 (2023)

https://doi.org/10.1063/5.0131802

Published: April 2023

View article titled, Comparative study of structural, electronic and magnetic properties of XBi (X = Gd, Tb, Dy, Ho, Er) alloys

Journal Articles

The electronic structure dependence of silicon composition in SiGe alloy: A DFT study on meta-GGA level

Jihan Anavisha, Arini Fitria Gunawan, Dini Alfanny, Wanda Rhisma Tiana, Lia Yuliantini, Julia Angel, Diyan Parwatiningtyas, Muhammad Redo Ramadhan

AIP Conf. Proc. 2708, 020006 (2022)

https://doi.org/10.1063/5.0122539

Published: November 2022

View article titled, The electronic structure dependence of silicon composition in SiGe alloy: A DFT study on meta-GGA level

Journal Articles

Theoretical investigation of the structural stabilities and mechanical properties of AlP nanocrystals under influence of pressure: Insights from Ab-initio calculations

Hamid A. Fayyadh

AIP Conf. Proc. 2394, 090036 (2022)

https://doi.org/10.1063/5.0121008

Published: November 2022

View article titled, Theoretical investigation of the structural stabilities and mechanical properties of AlP nanocrystals under influence of pressure: Insights from Ab-initio calculations

Journal Articles

Structural, and electronic properties of ZnX (X = S, Se, Te) by first-principles calculation

Iman A. Laim, Ahmed S. Jbara, Hadey K. Mohamad

AIP Conf. Proc. 2398, 020072 (2022)

https://doi.org/10.1063/5.0093962

Published: October 2022

View article titled, Structural, and electronic properties of ZnX (X = S, Se, Te) by first-principles calculation

Journal Articles

Structure optimization and electronic properties of full Heusler Fe2NbIn and half Heusler fenbin

Yazeed Alnafie, Ranjan Kumar

AIP Conf. Proc. 2451, 020057 (2022)

https://doi.org/10.1063/5.0095279

Published: October 2022

View article titled, Structure optimization and electronic properties of full Heusler Fe2NbIn and half Heusler fenbin

Journal Articles

Ab initio simulation of graphane polymorphs

Maxim E. Belenkov, Vladimir M. Chernov

AIP Conf. Proc. 2533, 020004 (2022)

https://doi.org/10.1063/5.0099196

Published: September 2022

View article titled, Ab initio simulation of graphane polymorphs

Journal Articles

Structure and electronic properties of 5-7c graphyne polymorphs

Viktor V. Mavrinskii, Evgeny A. Belenkov

AIP Conf. Proc. 2533, 020021 (2022)

https://doi.org/10.1063/5.0103475

Published: September 2022

View article titled, Structure and electronic properties of 5-7c graphyne polymorphs

Journal Articles

Density functional theory calculations for the electronic structure of carbon and copper co-doped TiO₂ rutile model

Farman Ullah, Norani Muti Mohamed, Mohamed Shuaib Mohamed Saheed, Chong Fai Kait

AIP Conf. Proc. 2610, 030004 (2022)

https://doi.org/10.1063/5.0099802

Published: August 2022

View article titled, Density functional theory calculations for the electronic structure of carbon and copper co-doped TiO2 rutile model

Journal Articles

DFT calculations of thermo-mechanical properties of Be-chalcogenides

Bimal Kumar Sarkar

AIP Conf. Proc. 2488, 020024 (2022)

https://doi.org/10.1063/5.0093720

Published: July 2022

View article titled, DFT calculations of thermo-mechanical properties of Be-chalcogenides

NARROW

Topics

Delving into optoelectronic insights: A DFT study of [NH₃ (CH₂)₄ NH₃] CdCl₄ hybrid perovskite

Size effects on the electronic and vibrational properties of MgO wurtzoids: A density functional theory study

Half-metallic behavior of iron-doped hydrogen saturated silicon (100) nanowire: A first-principle study

First principle study on pure BFO

Computations of the structural and optoelectronic properties of CdZnS₂ based on DFT

Pure and hybrid DFT computations and compton spectroscopy measurements of Al₂O₃

Halfmetallic ferromagnetism of Ti₂FeP Heusler alloy: A first principles study

Thermoelectric properties of K₂SnBr₆: A DFT insight

First-principles insight onto structural, elastic and thermodynamical properties of quaternary CoFeTiSn Heusler alloy

DFT calculations on heat capacity and Debye temperature of Cs₂GeF₆ perovskite under high temperature and pressure

Abinitio calculations of structural, electronic, and thermodynamic performance of Cs₂GeF₆ perovskite

Comparative study of structural, electronic and magnetic properties of XBi (X = Gd, Tb, Dy, Ho, Er) alloys

The electronic structure dependence of silicon composition in SiGe alloy: A DFT study on meta-GGA level

Theoretical investigation of the structural stabilities and mechanical properties of AlP nanocrystals under influence of pressure: Insights from Ab-initio calculations

Structural, and electronic properties of ZnX (X = S, Se, Te) by first-principles calculation

Structure optimization and electronic properties of full Heusler Fe2NbIn and half Heusler fenbin

Ab initio simulation of graphane polymorphs

Structure and electronic properties of 5-7c graphyne polymorphs

Density functional theory calculations for the electronic structure of carbon and copper co-doped TiO₂ rutile model

DFT calculations of thermo-mechanical properties of Be-chalcogenides

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