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An assessment of the elemental segregation in equimolar AlCuFeMn medium-entropy alloy using cluster expansion and Monte Carlo simulation

Palash Swarnakar, Partha Sarathi De, Amritendu Roy

J. Appl. Phys. 137, 215108 (2025)

https://doi.org/10.1063/5.0257364

Published: June 2025

View articletitled, An assessment of the elemental segregation in equimolar AlCuFeMn medium-entropy alloy using cluster expansion and Monte Carlo simulation

Journal Articles

First-principles simulation of Sb-based superlattice for infrared detection with an ad hoc functional

Zhengwei Ai, Yongfeng Liu, Kan-Hao Xue, Shengxin Yang, Jiangzhen Shi, Xiaobi Wang, Wenhong Zhou, Li Huang, Xiangshui Miao

J. Appl. Phys. 137, 185704 (2025)

https://doi.org/10.1063/5.0252318

Published: May 2025

View articletitled, First-principles simulation of Sb-based superlattice for infrared detection with an ad hoc functional

Journal Articles

Investigation of the structural, electronic, magnetic, and mechanical characteristics of double half-Heusler alloys V₂Ni₂Z ′ Z ′ ′ (Z ′ = Al, Ga and Z ′ ′ = Sb, Sn) using ab initio computational methods

Nurpeiis A. Merali, Nurgul S. Soltanbek, Nursultan E. Sagatov, Aisulu U. Abuova, Vladimir V. Khovaylo, Fatima U. Abuova, Talgat M. Inerbaev

J. Appl. Phys. 137, 185101 (2025)

https://doi.org/10.1063/5.0252730

Published: May 2025

View articletitled, Investigation of the structural, electronic, magnetic, and mechanical characteristics of double half-Heusler alloys V2Ni2Z ′ Z ′ ′ (Z ′ = Al, Ga and Z ′ ′ = Sb, Sn) using ab initio computational methods

Journal Articles

Conductive metal oxide and hafnium oxide bilayer resistive random-access memory: An ab initio study

Antoine Honet, Aida Todri-Sanial

J. Appl. Phys. 137, 084501 (2025)

https://doi.org/10.1063/5.0246959

Published: February 2025

View articletitled, Conductive metal oxide and hafnium oxide bilayer resistive random-access memory: An ab initio study

Journal Articles

Suggesting the high-pressure route to metastable high entropy alloys with ultra-large lattice distortions

Boburjon Mukhamedov, Björn Alling

J. Appl. Phys. 136, 045903 (2024)

https://doi.org/10.1063/5.0215928

Published: July 2024

View articletitled, Suggesting the high-pressure route to metastable high entropy alloys with ultra-large lattice distortions

Journal Articles

First-principles prediction of energy bandgaps in 18-valence electron semiconducting half-Heusler compounds: Exploring the role of exchange and correlation

Emel Gürbüz, Murat Tas, Ersoy Şaşıoğlu, Ingrid Mertig, Biplab Sanyal, Iosif Galanakis

J. Appl. Phys. 134, 205703 (2023)

https://doi.org/10.1063/5.0178165

Published: November 2023

View articletitled, First-principles prediction of energy bandgaps in 18-valence electron semiconducting half-Heusler compounds: Exploring the role of exchange and correlation

Includes: Supplementary data

Journal Articles

Structural, optoelectronic, excitonic, vibrational, and thermodynamic properties of 1T’-OsO₂ monolayer via ab initio calculations

W. O. Santos, F. M. O. Moucherek, Alexandre C. Dias, E. Moreira, D. L. Azevedo

J. Appl. Phys. 134, 074301 (2023)

https://doi.org/10.1063/5.0156245

Published: August 2023

View articletitled, Structural, optoelectronic, excitonic, vibrational, and thermodynamic properties of 1T’-OsO2 monolayer via ab initio calculations

Journal Articles

Dislocation-related surface-layer effect in SrTiO₃ single crystals

Yide Li, Zhijie Liu, Wenjun Cao, Shouguo Huang, Feng Li, Youmin Guo, Yichun Xu, Chunchang Wang

J. Appl. Phys. 133, 135701 (2023)

https://doi.org/10.1063/5.0135076

Published: April 2023

View articletitled, Dislocation-related surface-layer effect in SrTiO3 single crystals

Journal Articles

Revisiting the electronic and optical properties of SiO₂ polymorphs by hybrid functional calculations

Jiaqi Chen, Zhaofu Zhang, Yuzheng Guo, John Robertson

J. Appl. Phys. 133, 044101 (2023)

https://doi.org/10.1063/5.0134576

Published: January 2023

View articletitled, Revisiting the electronic and optical properties of SiO2 polymorphs by hybrid functional calculations

Journal Articles

Effect of hydrogen on the unintentional doping of 4H silicon carbide

Yuanchao Huang, Rong Wang, Naifu Zhang, Yiqiang Zhang, Deren Yang, Xiaodong Pi

J. Appl. Phys. 132, 155704 (2022)

https://doi.org/10.1063/5.0108726

Published: October 2022

View articletitled, Effect of hydrogen on the unintentional doping of 4H silicon carbide

Journal Articles

The electronic and mechanical properties of Fe₁₆N₂ up to 150 GPa: First-principles calculation

Weiqi Li, Xiaojuan Ma, Le Zhang, Quanyu Xu, Xiao Wu

J. Appl. Phys. 132, 095904 (2022)

https://doi.org/10.1063/5.0101138

Published: September 2022

View articletitled, The electronic and mechanical properties of Fe16N2 up to 150 GPa: First-principles calculation

Journal Articles

Electronic structure of silver chalcogenides investigated by hard x-ray photoemission spectroscopy and density functional theory calculations

K. Sato, K. Hirata, S. Singh, K. Kuga, F. Ogawa, M. Matsunami, T. Takeuchi

J. Appl. Phys. 132, 045104 (2022)

https://doi.org/10.1063/5.0095987

Published: July 2022

View articletitled, Electronic structure of silver chalcogenides investigated by hard x-ray photoemission spectroscopy and density functional theory calculations

Journal Articles

Significant variation of structural, electronic, magnetic, and polarized properties induced by strain in armchair MoSTe nanoribbon

Xinxin Wang, Gaojie Li, Haobo Liu, Wenyu Shi, Xiaohong Li, Jianguo Wan

J. Appl. Phys. 132, 015101 (2022)

https://doi.org/10.1063/5.0094066

Published: July 2022

View articletitled, Significant variation of structural, electronic, magnetic, and polarized properties induced by strain in armchair MoSTe nanoribbon

Includes: Supplementary data

Journal Articles

Investigation of the bulk and point defect properties in uranium–plutonium mixed oxides (U,Pu)O₂ using DFT+U: Effect of a low americium content

Martin S. Talla Noutack, Grégory Geneste, Gérald Jomard, Michel Freyss

J. Appl. Phys. 131, 225106 (2022)

https://doi.org/10.1063/5.0090000

Published: June 2022

View articletitled, Investigation of the bulk and point defect properties in uranium–plutonium mixed oxides (U,Pu)O2 using DFT+U: Effect of a low americium content

Journal Articles

Magnetism and optical properties of LiNbO₃ doped with (Fe,Ni,Ga): First-principles calculations

Long Lin, Chencheng Hu, Jingtao Huang, Longbin Yan, Mingjun Zhang, Ruixin Chen, Hualong Tao, Zhanying Zhang

J. Appl. Phys. 130, 053901 (2021)

https://doi.org/10.1063/5.0057498

Published: August 2021

View articletitled, Magnetism and optical properties of LiNbO3 doped with (Fe,Ni,Ga): First-principles calculations

Journal Articles

First principles and atomistic calculation of the magnetic anisotropy of Y₂Fe₁₄B

Ramón Cuadrado, Richard F. L. Evans, Tetsuya Shoji, Masao Yano, Akira Kato, Masaaki Ito, Gino Hrkac, Thomas Schrefl, Roy W. Chantrell

J. Appl. Phys. 130, 023901 (2021)

https://doi.org/10.1063/5.0053950

Published: July 2021

View articletitled, First principles and atomistic calculation of the magnetic anisotropy of Y2Fe14B

Journal Articles

Piezoelectric and electronic properties of hydrogenated penta-BCN: A computational study

Thanasee Thanasarnsurapong, Klichchupong Dabsamut, Tosapol Maluangnont, Jiraroj T-Thienprasert, Sirichok Jungthawan, Adisak Boonchun

J. Appl. Phys. 129, 095101 (2021)

https://doi.org/10.1063/5.0043450

Published: March 2021

View articletitled, Piezoelectric and electronic properties of hydrogenated penta-BCN: A computational study

Includes: Supplementary data

Journal Articles

Pressure-induced octahedral tilting distortion and structural phase transition in columbite structured NiNb₂O₆

S. Karmakar, Alka B. Garg, Mrinmay Sahu, Anjana Tripathi, Goutam Dev Mukherjee, Ranjit Thapa, D. Behera

J. Appl. Phys. 128, 215902 (2020)

https://doi.org/10.1063/5.0026096

Published: December 2020

View articletitled, Pressure-induced octahedral tilting distortion and structural phase transition in columbite structured NiNb2O6

Journal Articles

First-principles study of intrinsic point defects and Xe impurities in uranium monocarbide

Gui-Yang Huang, Giovanni Pastore, Brian D. Wirth

J. Appl. Phys. 128, 145102 (2020)

https://doi.org/10.1063/5.0021951

Published: October 2020

View articletitled, First-principles study of intrinsic point defects and Xe impurities in uranium monocarbide

Journal Articles

Different mechanism of response of asymmetric lone pair electrons around ns² cations to birefringence and second harmonic generation

Xuerui Shi, Qun Jing, Zhaohui Chen, Ming-Hsien Lee, Haiming Duan, Hanqin Ding

J. Appl. Phys. 128, 113104 (2020)

https://doi.org/10.1063/5.0022878

Published: September 2020

View articletitled, Different mechanism of response of asymmetric lone pair electrons around ns2 cations to birefringence and second harmonic generation

Includes: Supplementary data

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An assessment of the elemental segregation in equimolar AlCuFeMn medium-entropy alloy using cluster expansion and Monte Carlo simulation

First-principles simulation of Sb-based superlattice for infrared detection with an ad hoc functional

Investigation of the structural, electronic, magnetic, and mechanical characteristics of double half-Heusler alloys V₂Ni₂Z ′ Z ′ ′ (Z ′ = Al, Ga and Z ′ ′ = Sb, Sn) using ab initio computational methods

Conductive metal oxide and hafnium oxide bilayer resistive random-access memory: An ab initio study

Suggesting the high-pressure route to metastable high entropy alloys with ultra-large lattice distortions

First-principles prediction of energy bandgaps in 18-valence electron semiconducting half-Heusler compounds: Exploring the role of exchange and correlation

Structural, optoelectronic, excitonic, vibrational, and thermodynamic properties of 1T’-OsO₂ monolayer via ab initio calculations

Dislocation-related surface-layer effect in SrTiO₃ single crystals

Revisiting the electronic and optical properties of SiO₂ polymorphs by hybrid functional calculations

Effect of hydrogen on the unintentional doping of 4H silicon carbide

The electronic and mechanical properties of Fe₁₆N₂ up to 150 GPa: First-principles calculation

Electronic structure of silver chalcogenides investigated by hard x-ray photoemission spectroscopy and density functional theory calculations

Significant variation of structural, electronic, magnetic, and polarized properties induced by strain in armchair MoSTe nanoribbon

Investigation of the bulk and point defect properties in uranium–plutonium mixed oxides (U,Pu)O₂ using DFT+U: Effect of a low americium content

Magnetism and optical properties of LiNbO₃ doped with (Fe,Ni,Ga): First-principles calculations

First principles and atomistic calculation of the magnetic anisotropy of Y₂Fe₁₄B

Piezoelectric and electronic properties of hydrogenated penta-BCN: A computational study

Pressure-induced octahedral tilting distortion and structural phase transition in columbite structured NiNb₂O₆

First-principles study of intrinsic point defects and Xe impurities in uranium monocarbide

Different mechanism of response of asymmetric lone pair electrons around ns² cations to birefringence and second harmonic generation

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