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Journal Articles

Rhodium-repaired Ga-defect in GaN, exhibiting extremely strong SOF₂ molecule selectivity at room temperature: A DFT study

Xiangyu Tan, Zhimin Na, Ran Zhuo, Fangrong Zhou, Dibo Wang, Longchang Zhu, Yongxu Yan

AIP Advances 14, 105305 (2024)

https://doi.org/10.1063/5.0220740

Published: October 2024

View article titled, Rhodium-repaired Ga-defect in GaN, exhibiting extremely strong SOF2 molecule selectivity at room temperature: A DFT study

Journal Articles

Efficient method for twist-averaged coupled cluster calculation of gap energy: Bulk study of stannic oxide

Maliheh Shaban Tameh, Wayne L. Gladfelter, Jason D. Goodpaster

AIP Advances 14, 095106 (2024)

https://doi.org/10.1063/5.0212542

Published: September 2024

View article titled, Efficient method for twist-averaged coupled cluster calculation of gap energy: Bulk study of stannic oxide

Journal Articles

Revisiting DFT+U calculations of TiO₂ and the effect of the local-projection size

Kenneth Park, Manjula Raman, Anjy-Joe Olatunbosun, Jared Pohlmann

AIP Advances 14, 065114 (2024)

https://doi.org/10.1063/5.0211720

Published: June 2024

View article titled, Revisiting DFT+U calculations of TiO2 and the effect of the local-projection size

Journal Articles

The influence of point defects on the electronic structures and optical properties of 3C-SiC

Ye Zhang, Shangting Jiang, Ye Li, Changchang Chen, Zhiyong Chen, Xinlin Wang

AIP Advances 14, 055009 (2024)

https://doi.org/10.1063/5.0205402

Published: May 2024

View article titled, The influence of point defects on the electronic structures and optical properties of 3C-SiC

Journal Articles

A first-principles investigation of BF₃ and ClF₃ gas sensing on N-defected AlN nanosheets

Ishrat Jahan Tonny, Mim Khatun, Debashis Roy, Abdullah Al Roman, Mohammad Tanvir Ahmed

AIP Advances 14, 045136 (2024)

https://doi.org/10.1063/5.0208171

Published: April 2024

View article titled, A first-principles investigation of BF3 and ClF3 gas sensing on N-defected AlN nanosheets

Journal Articles

Numerical investigation of core plate of pyramid-type lattice sandwich with resonant rings

Chengfei Li, Zhaobo Chen

AIP Advances 14, 045319 (2024)

https://doi.org/10.1063/5.0182363

Published: April 2024

View article titled, Numerical investigation of core plate of pyramid-type lattice sandwich with resonant rings

Journal Articles

FP-LAPW study of structural, magnetic, electronic, elastic, and thermoelectric properties of CoCrS Half-Heusler compound

Noorhan F. AlShaikh Mohammad, Mohammed S. Abu-Jafar, Jihad H. Asad, Mahmoud Farout, A. Bouhemadou, Ahmad A. Mousa, R. Khenata, Nazia Erum, Abdullah Chik

AIP Advances 14, 045207 (2024)

https://doi.org/10.1063/5.0194416

Published: April 2024

View article titled, FP-LAPW study of structural, magnetic, electronic, elastic, and thermoelectric properties of CoCrS Half-Heusler compound

Journal Articles

The structural, electronic, optical, and mechanical properties of carbon-based halides: An ab initio DFT approach

Geoffrey Tse

AIP Advances 14, 035240 (2024)

https://doi.org/10.1063/5.0196334

Published: March 2024

View article titled, The structural, electronic, optical, and mechanical properties of carbon-based halides: An ab initio DFT approach

Journal Articles

Terahertz quantum cascade laser frequency combs with engineered operation frequency around 4.0 THz

Shumin Wu, Kang Zhou, Ziping Li, Xuhong Ma, Chenjie Wang, Binbin Liu, Wenjian Wan, Zhenzhen Zhang, Hua Li

AIP Advances 14, 025311 (2024)

https://doi.org/10.1063/5.0188322

Published: February 2024

View article titled, Terahertz quantum cascade laser frequency combs with engineered operation frequency around 4.0 THz

Includes: Supplementary data

Journal Articles

Metallic ruthenium ilmenites: First-principles study of MgRuO₃ and CdRuO₃

Seong-Hoon Jang, Yukitoshi Motome

AIP Advances 14, 015229 (2024)

https://doi.org/10.1063/5.0185801

Published: January 2024

View article titled, Metallic ruthenium ilmenites: First-principles study of MgRuO3 and CdRuO3

Journal Articles

Complex dispersion analysis of true and pseudo surface waves propagating in two-dimensional viscoelastic seismic metamaterials

Tian-Xue Ma, Leilei Cao

AIP Advances 14, 015219 (2024)

https://doi.org/10.1063/5.0187232

Published: January 2024

View article titled, Complex dispersion analysis of true and pseudo surface waves propagating in two-dimensional viscoelastic seismic metamaterials

Journal Articles

First-principles study of electronic properties of Zn and La doped and co-doped anatase TiO₂

Vivek Christhunathan, Pau Farràs, Mingming Tong

AIP Advances 13, 125013 (2023)

https://doi.org/10.1063/5.0174393

Published: December 2023

View article titled, First-principles study of electronic properties of Zn and La doped and co-doped anatase TiO2

Journal Articles

Exploring the performance of T-graphene for the anode of Mg-ion and Ca-ion batteries: A first-principles study

Obaidullah, Umme Habiba, Afiya Akter Piya, Siraj Ud Daula Shamim

AIP Advances 13, 115031 (2023)

https://doi.org/10.1063/5.0170074

Published: November 2023

View article titled, Exploring the performance of T-graphene for the anode of Mg-ion and Ca-ion batteries: A first-principles study

Journal Articles

Surface-dependent generation of reactive oxygen species at pyrite–water interface

Haiyang Xian, Yiping Yang, Jianxi Zhu, Xiaoju Lin, Xiaoliang Liang, Runliang Zhu, Hongping He

AIP Advances 13, 115229 (2023)

https://doi.org/10.1063/5.0174263

Published: November 2023

View article titled, Surface-dependent generation of reactive oxygen species at pyrite–water interface

Includes: Supplementary data

Journal Articles

Computational study on structural, elastic, mechanical and optical properties of K₂AgAs ternary semiconductor compound

Robinson Musembi, Mwende Mbilo

AIP Advances 13, 115218 (2023)

https://doi.org/10.1063/5.0170089

Published: November 2023

View article titled, Computational study on structural, elastic, mechanical and optical properties of K2AgAs ternary semiconductor compound

Journal Articles

Discharge characteristics of an atmospheric pulsed microwave Ar/CF₄ plasma jet

Longzhen Wang, Changhong Liu, Jie Wu, Xiaoyu Hu, Sile Chen, Tao Cheng, Haoran Lu, Zhaoquan Chen

AIP Advances 13, 095023 (2023)

https://doi.org/10.1063/5.0163749

Published: September 2023

View article titled, Discharge characteristics of an atmospheric pulsed microwave Ar/CF4 plasma jet

Journal Articles

Experiment and simulation of electron density distribution in discharge plasma at hypersonic speed

Xin Liu, Jia Zhang, Cheng Luo, Mengjia Dang, Mengjiao Lin, Pengfei Zhang

AIP Advances 13, 095307 (2023)

https://doi.org/10.1063/5.0160210

Published: September 2023

View article titled, Experiment and simulation of electron density distribution in discharge plasma at hypersonic speed

Journal Articles

Permittivity from first principles

Fredy R. Zypman

AIP Advances 13, 095003 (2023)

https://doi.org/10.1063/5.0166346

Published: September 2023

View article titled, Permittivity from first principles

Journal Articles

Unraveling the strain-induced and spin–orbit coupling effect of novel inorganic halide perovskites of Ca₃AsI₃ using DFT

Md. Ferdous Rahman, Md. Azizur Rahman, Md. Rasidul Islam, Avijit Ghosh, Md. Abul Bashar Shanto, Mithun Chowdhury, Md. Al Ijajul Islam, Md. Hafizur Rahman, M. Khalid Hossain, M. A. Islam

AIP Advances 13, 085329 (2023)

https://doi.org/10.1063/5.0156961

Published: August 2023

View article titled, Unraveling the strain-induced and spin–orbit coupling effect of novel inorganic halide perovskites of Ca3AsI3 using DFT

Journal Articles

How solar panels work, in theory and in practice

Kevin Krisciunas

AIP Advances 13, 085222 (2023)

https://doi.org/10.1063/5.0153883

Published: August 2023

View article titled, How solar panels work, in theory and in practice

NARROW

Topics

Rhodium-repaired Ga-defect in GaN, exhibiting extremely strong SOF₂ molecule selectivity at room temperature: A DFT study

Efficient method for twist-averaged coupled cluster calculation of gap energy: Bulk study of stannic oxide

Revisiting DFT+U calculations of TiO₂ and the effect of the local-projection size

The influence of point defects on the electronic structures and optical properties of 3C-SiC

A first-principles investigation of BF₃ and ClF₃ gas sensing on N-defected AlN nanosheets

Numerical investigation of core plate of pyramid-type lattice sandwich with resonant rings

FP-LAPW study of structural, magnetic, electronic, elastic, and thermoelectric properties of CoCrS Half-Heusler compound

The structural, electronic, optical, and mechanical properties of carbon-based halides: An ab initio DFT approach

Terahertz quantum cascade laser frequency combs with engineered operation frequency around 4.0 THz

Metallic ruthenium ilmenites: First-principles study of MgRuO₃ and CdRuO₃

Complex dispersion analysis of true and pseudo surface waves propagating in two-dimensional viscoelastic seismic metamaterials

First-principles study of electronic properties of Zn and La doped and co-doped anatase TiO₂

Exploring the performance of T-graphene for the anode of Mg-ion and Ca-ion batteries: A first-principles study

Surface-dependent generation of reactive oxygen species at pyrite–water interface

Computational study on structural, elastic, mechanical and optical properties of K₂AgAs ternary semiconductor compound

Discharge characteristics of an atmospheric pulsed microwave Ar/CF₄ plasma jet

Experiment and simulation of electron density distribution in discharge plasma at hypersonic speed

Permittivity from first principles

Unraveling the strain-induced and spin–orbit coupling effect of novel inorganic halide perovskites of Ca₃AsI₃ using DFT

How solar panels work, in theory and in practice

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