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Journal Articles

Ab initio study of randomly disordered hexagonal close-packed (rhcp) phase in platinum

L. Burakovsky, D. L. Preston, D. Errandonea

J. Appl. Phys. 137, 015109 (2025)

https://doi.org/10.1063/5.0235811

Published: January 2025

View articletitled, Ab initio study of randomly disordered hexagonal close-packed (rhcp) phase in platinum

Journal Articles

First-principles investigation of oxygen repulsion behavior on the Ir–Hf alloy surface

Zhongyu Liu, Zhenfeng Hu, Quan Liu, Zhen Fang, Haoxu Wang, Jinyong Mo, Wengang Bu, Xiubing Liang

J. Appl. Phys. 136, 215303 (2024)

https://doi.org/10.1063/5.0240104

Published: December 2024

View articletitled, First-principles investigation of oxygen repulsion behavior on the Ir–Hf alloy surface

Journal Articles

Non-stoichimometric square sheets in RSe_2−x (x ∼ 1/6) (R = Gd and Tb)

Matt Boswell, Yongqi Yang, Manasi Mandal, Mingda Li, Weiwei Xie

J. Appl. Phys. 136, 185701 (2024)

https://doi.org/10.1063/5.0232315

Published: November 2024

View articletitled, Non-stoichimometric square sheets in RSe2−x (x ∼ 1/6) (R = Gd and Tb)

Journal Articles

Analysis on the shape of α-Sn CQDs

R. M. E. B. Kandegedara, Srini Krishnamurthy, Christoph Grein, Sivalingam Sivananthan

J. Appl. Phys. 136, 134302 (2024)

https://doi.org/10.1063/5.0219505

Published: October 2024

View articletitled, Analysis on the shape of α-Sn CQDs

Journal Articles

Comparative study of atomic models of plastic deformation mechanism in ductile inorganic semiconductors: A theoretical discussion

Jun Luo, Zhiqiang Gao, Jiawei Zhang, Xun Shi, Lidong Chen

J. Appl. Phys. 136, 125102 (2024)

https://doi.org/10.1063/5.0231101

Published: September 2024

View articletitled, Comparative study of atomic models of plastic deformation mechanism in ductile inorganic semiconductors: A theoretical discussion

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

Pressure-induced optical anisotropy of HfS₂

Igor Antoniazzi, Tomasz Woźniak, Amit Pawbake, Natalia Zawadzka, Magdalena Grzeszczyk, Zahir Muhammad, Weisheng Zhao, Jordi Ibáñez, Clement Faugeras, Maciej R. Molas, Adam Babiński

J. Appl. Phys. 136, 035901 (2024)

https://doi.org/10.1063/5.0205909

Published: July 2024

View articletitled, Pressure-induced optical anisotropy of HfS2

Journal Articles

Phase transitions in HfO₂ probed by first-principles computations

Maggie Kingsland, S. Lisenkov, Sina Najmaei, I. Ponomareva

J. Appl. Phys. 135, 054102 (2024)

https://doi.org/10.1063/5.0180064

Published: February 2024

View articletitled, Phase transitions in HfO2 probed by first-principles computations

Journal Articles

Phonon-assisted carrier transport and indirect optical absorption of cubic boron nitride from first-principles

Safdar Iqbal, Tao Cheng, Xinlei Duan, Linhua Liu, Jia-Yue Yang

J. Appl. Phys. 135, 055102 (2024)

https://doi.org/10.1063/5.0180628

Published: February 2024

View articletitled, Phonon-assisted carrier transport and indirect optical absorption of cubic boron nitride from first-principles

Journal Articles

Identification of intrinsic defects and hydrogen passivation in InP using hybrid functional

Jinhong Liu, Yang Song, Xiaodong Xu, Weiqi Li, Jianqun Yang, Xingji Li

J. Appl. Phys. 134, 115702 (2023)

https://doi.org/10.1063/5.0164899

Published: September 2023

View articletitled, Identification of intrinsic defects and hydrogen passivation in InP using hybrid functional

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

Determination of single-crystal elastic moduli of LiREF₄ (RE = Y, Gd, and Tb) by resonant ultrasound spectroscopy

Ashiwini Balodhi, James Torres, Rinkle Juneja, Kelvin B. Chang, Allen Brady, Sunil K. Chakrapani, Lucas R. Lindsay, Raphael P. Hermann, Alexandra Zevalkink

J. Appl. Phys. 132, 175110 (2022)

https://doi.org/10.1063/5.0109940

Published: November 2022

View articletitled, Determination of single-crystal elastic moduli of LiREF4 (RE = Y, Gd, and Tb) by resonant ultrasound spectroscopy

Includes: Supplementary data

Journal Articles

Narrow bandgap potassium titanate-molybdate-based d^{ferroelectrics}

Or Shafir, Ilya Grinberg

J. Appl. Phys. 132, 074101 (2022)

https://doi.org/10.1063/5.0099143

Published: August 2022

View articletitled, Narrow bandgap potassium titanate-molybdate-based d ferroelectrics

Includes: Supplementary data

Journal Articles

The structure, electronic, and magnetic properties of PbRuO₃ under hydrostatic pressure: A first-principles study

Caixia Yue, Wenying Zhang, Min Wang, Jia Liu, Jiamei Zhang, Denglu Hou

J. Appl. Phys. 131, 243902 (2022)

https://doi.org/10.1063/5.0092942

Published: June 2022

View articletitled, The structure, electronic, and magnetic properties of PbRuO3 under hydrostatic pressure: A first-principles study

Includes: Supplementary data

Journal Articles

Influence of phonon-assisted tunneling on photovoltaic properties of BaSi₂ and BaGe₂ p–n homojunction solar cell devices

Ramesh Mamindla, Manish K. Niranjan

J. Appl. Phys. 131, 185001 (2022)

https://doi.org/10.1063/5.0072523

Published: May 2022

View articletitled, Influence of phonon-assisted tunneling on photovoltaic properties of BaSi2 and BaGe2 p–n homojunction solar cell devices

Includes: Supplementary data

Journal Articles

Extrinsic magnetoelectric effect at the BaTiO₃/Ni interface

Wente Li, Jaekwang Lee, Alexander A. Demkov

J. Appl. Phys. 131, 054101 (2022)

https://doi.org/10.1063/5.0079880

Published: February 2022

View articletitled, Extrinsic magnetoelectric effect at the BaTiO3/Ni interface

Includes: Supplementary data

Journal Articles

Prediction of ambient-pressure superconductivity in ternary hydride PdCuH_x

R. Vocaturo, C. Tresca, G. Ghiringhelli, G. Profeta

J. Appl. Phys. 131, 033903 (2022)

https://doi.org/10.1063/5.0076728

Published: January 2022

View articletitled, Prediction of ambient-pressure superconductivity in ternary hydride PdCuHx

Journal Articles

Reduction of g-factor due to Rashba effect in graphene

Amit Shrestha, Katsuhiko Higuchi, Shunsuke Yoshida, Masahiko Higuchi

J. Appl. Phys. 130, 124303 (2021)

https://doi.org/10.1063/5.0057559

Published: September 2021

View articletitled, Reduction of g-factor due to Rashba effect in graphene

Journal Articles

Mechanical and dynamic stability of ZnX chalcogenide (X=O, S, Se, Te) monolayers and their electronic, optical, and thermoelectric properties

J. R. M. Monteiro, Cicero Mota, M. S. S. Gusmão, Angsula Ghosh, H. O. Frota

J. Appl. Phys. 130, 045110 (2021)

https://doi.org/10.1063/5.0053738

Published: July 2021

View articletitled, Mechanical and dynamic stability of ZnX chalcogenide (X=O, S, Se, Te) monolayers and their electronic, optical, and thermoelectric properties

Journal Articles

Mechanical properties of layered tilkerodeite (Pd₂HgSe₃) and jacutingaite (Pt₂HgSe₃) crystals: Insights on the interlayer, intralayer interactions, and phonons

Raphael Longuinhos Monteiro Lobato, Jenaina Ribeiro-Soares

J. Appl. Phys. 130, 015105 (2021)

https://doi.org/10.1063/5.0053171

Published: July 2021

View articletitled, Mechanical properties of layered tilkerodeite (Pd2HgSe3) and jacutingaite (Pt2HgSe3) crystals: Insights on the interlayer, intralayer interactions, and phonons

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Ab initio study of randomly disordered hexagonal close-packed (rhcp) phase in platinum

First-principles investigation of oxygen repulsion behavior on the Ir–Hf alloy surface

Non-stoichimometric square sheets in RSe_2−x (x ∼ 1/6) (R = Gd and Tb)

Analysis on the shape of α-Sn CQDs

Comparative study of atomic models of plastic deformation mechanism in ductile inorganic semiconductors: A theoretical discussion

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

Pressure-induced optical anisotropy of HfS₂

Phase transitions in HfO₂ probed by first-principles computations

Phonon-assisted carrier transport and indirect optical absorption of cubic boron nitride from first-principles

Identification of intrinsic defects and hydrogen passivation in InP using hybrid functional

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

Determination of single-crystal elastic moduli of LiREF₄ (RE = Y, Gd, and Tb) by resonant ultrasound spectroscopy

Narrow bandgap potassium titanate-molybdate-based d^{ferroelectrics}

The structure, electronic, and magnetic properties of PbRuO₃ under hydrostatic pressure: A first-principles study

Influence of phonon-assisted tunneling on photovoltaic properties of BaSi₂ and BaGe₂ p–n homojunction solar cell devices

Extrinsic magnetoelectric effect at the BaTiO₃/Ni interface

Prediction of ambient-pressure superconductivity in ternary hydride PdCuH_x

Reduction of g-factor due to Rashba effect in graphene

Mechanical and dynamic stability of ZnX chalcogenide (X=O, S, Se, Te) monolayers and their electronic, optical, and thermoelectric properties

Mechanical properties of layered tilkerodeite (Pd₂HgSe₃) and jacutingaite (Pt₂HgSe₃) crystals: Insights on the interlayer, intralayer interactions, and phonons

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