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Journal Articles

Theoretical characterization of NV-like defects in 4H-SiC using ADAQ with SCAN and r2SCAN meta-GGA functionals

Open Access
Ghulam Abbas, Oscar Bulancea-Lindvall, Joel Davidsson, Rickard Armiento, Igor A. Abrikosov
Journal: Applied Physics Letters
Appl. Phys. Lett. 126, 154001 (2025)
https://doi.org/10.1063/5.0252129
Published: April 2025
View articletitled, Theoretical characterization of NV-like defects in 4H-SiC using ADAQ with SCAN and r2SCAN meta-GGA functionals
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Journal Articles

Resolving contradictory estimates of band gaps of bulk PdSe2: A Wannier-localized optimally-tuned screened range-separated hybrid density functional theory study

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Fred Florio, María Camarasa-Gómez, Guy Ohad, Doron Naveh, Leeor Kronik, Ashwin Ramasubramaniam
Journal: Applied Physics Letters
Appl. Phys. Lett. 126, 143101 (2025)
https://doi.org/10.1063/5.0260649
Published: April 2025
View articletitled, Resolving contradictory estimates of band gaps of bulk PdSe2: A Wannier-localized optimally-tuned screened range-separated hybrid density functional theory study
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Journal Articles

Giant correlation, many body and exciton effects in Janus ferrovalley material H-FeClBr

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Chaobo Luo, Zhihui Jiang, Wenchao Liu, Zongyu Huang, Wenjuan Liu, Xiang Qi, Jiayu Dai, Xiangyang Peng
Journal: Applied Physics Letters
Appl. Phys. Lett. 126, 133103 (2025)
https://doi.org/10.1063/5.0251405
Published: April 2025
View articletitled, Giant correlation, many body and exciton effects in Janus ferrovalley material H-FeClBr
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Journal Articles

Investigation on the structural and electronic property of monoclinic Al2O3/β-Ga2O3 superlattice with varying layer periods

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Jiahe Cao, Yan Wang, Chuang Zhang, Guofeng Hu, Weihua Tang, Guosong Zeng, Daniela Gogova, Chee-Keong Tan
Journal: Applied Physics Letters
Appl. Phys. Lett. 126, 112111 (2025)
https://doi.org/10.1063/5.0252684
Published: March 2025
View articletitled, Investigation on the structural and electronic property of monoclinic Al2O3/β-Ga2O3 superlattice with varying layer periods
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Journal Articles

Oxygen impurities in AlN and their impact on optical absorption

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Qimin Yan, John L. Lyons, Luke Gordon, Anderson Janotti, Chris G. Van de Walle
Journal: Applied Physics Letters
Appl. Phys. Lett. 126, 062106 (2025)
https://doi.org/10.1063/5.0234655
Published: February 2025
View articletitled, Oxygen impurities in AlN and their impact on optical absorption
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Journal Articles

Near-infrared photoluminescence from bismuth, a deep defect in cesium lead bromide perovskite

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Sarah Brittman, Brendon T. Jones, Michael H. Stewart, Barbara A. Marcheschi, Paul D. Cunningham, Nicholas V. Proscia, Chase T. Ellis, John P. Murphy, Kyle Sendgikoski, Todd H. Brintlinger, John L. Lyons
Journal: Applied Physics Letters
Appl. Phys. Lett. 126, 032103 (2025)
https://doi.org/10.1063/5.0244431
Published: January 2025
View articletitled, Near-infrared photoluminescence from bismuth, a deep defect in cesium lead bromide perovskite
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Journal Articles

Density functional theory and material databases in the era of machine learning

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Arti Kashyap
Journal: Applied Physics Letters
Appl. Phys. Lett. 125, 220502 (2024)
https://doi.org/10.1063/5.0235654
Published: November 2024
View articletitled, Density functional theory and material databases in the era of machine learning
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Journal Articles

Topological insulating phase in nonsymmorphic bulk AX2 (A = Ca, Sr, or Ba; and X = As, Sb, or Bi) compounds

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Winda Purwitasari, Ali Sufyan, Rovi Angelo B. Villaos, Zhi-Quan Huang, Arun Bansil, Hsin Lin, Feng-Chuan Chuang
Journal: Applied Physics Letters
Appl. Phys. Lett. 125, 213102 (2024)
https://doi.org/10.1063/5.0237667
Published: November 2024
View articletitled, Topological insulating phase in nonsymmorphic bulk AX2 (A = Ca, Sr, or Ba; and X = As, Sb, or Bi) compounds
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Journal Articles

Electronic properties of corundum-like Ir2O3 and Ir2O3-Ga2O3 alloys

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Shoaib Khalid, Anderson Janotti
Journal: Applied Physics Letters
Appl. Phys. Lett. 125, 202102 (2024)
https://doi.org/10.1063/5.0232445
Published: November 2024
View articletitled, Electronic properties of corundum-like Ir2O3 and Ir2O3-Ga2O3 alloys
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Journal Articles

Quantum spin Hall insulating phase in two-dimensional MA2Z4 materials: SrTl2Te4 and BaTl2Te4

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Joel D'Souza, Ina Marie R. Verzola, Sreeparvathy P. C, Rovi Angelo B. Villaos, Zhi-Quan Huang, Feng-Chuan Chuang
Journal: Applied Physics Letters
Appl. Phys. Lett. 124, 233102 (2024)
https://doi.org/10.1063/5.0207576
Published: June 2024
View articletitled, Quantum spin Hall insulating phase in two-dimensional MA2Z4 materials: SrTl2Te4 and BaTl2Te4
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Journal Articles

First-principles study of defects and doping limits in CaO

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Zhenkun Yuan, Geoffroy Hautier
Journal: Applied Physics Letters
Appl. Phys. Lett. 124, 232101 (2024)
https://doi.org/10.1063/5.0211707
Published: June 2024
View articletitled, First-principles study of defects and doping limits in CaO
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Journal Articles

Sliding ferroelectricity in kagome-B2X3 (X  =  S, Se, Te) bilayers

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Yan-Dong Guo, Rui-Jie Meng, Xue-Qin Hu, Li-Yan Lin, Yue Jiang, Ming-Yu Yang, Yun You, Lan-Qi Zhang, Yi-Long Xu, Xiao-Hong Yan
Journal: Applied Physics Letters
Appl. Phys. Lett. 124, 152901 (2024)
https://doi.org/10.1063/5.0198134
Published: April 2024
View articletitled, Sliding ferroelectricity in kagome-B2X3 (X  =  S, Se, Te) bilayers
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Includes: Supplementary data
Journal Articles

Bias-independent subthreshold swing in ballistic cold-source field-effect transistors by drain density-of-states engineering

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Kunyi Liu, Fei Lu, Yuan Li
Journal: Applied Physics Letters
Appl. Phys. Lett. 124, 053504 (2024)
https://doi.org/10.1063/5.0177388
Published: January 2024
View articletitled, Bias-independent subthreshold swing in ballistic cold-source field-effect transistors by drain density-of-states engineering
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Includes: Supplementary data
Journal Articles

Direct Z-scheme MS2/Si2PAs (M  =  Zr, Hf) heterostructures for efficient water splitting: A first-principles study

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Ting Lv, Meng Ge, Yang Zeng, Degao Xu, Yipeng Zhao, Gang Ouyang
Journal: Applied Physics Letters
Appl. Phys. Lett. 124, 023901 (2024)
https://doi.org/10.1063/5.0189622
Published: January 2024
View articletitled, Direct Z-scheme MS2/Si2PAs (M  =  Zr, Hf) heterostructures for efficient water splitting: A first-principles study
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Includes: Supplementary data
Journal Articles

Extreme sensitivity of higher-order interatomic force constants and thermal conductivity to the energy surface roughness of exchange-correlation functionals

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Hao Zhou, Shuxiang Zhou, Zilong Hua, Kaustubh Bawane, Tianli Feng
Journal: Applied Physics Letters
Appl. Phys. Lett. 123, 192201 (2023)
https://doi.org/10.1063/5.0173762
Published: November 2023
View articletitled, Extreme sensitivity of higher-order interatomic force constants and thermal conductivity to the energy surface roughness of exchange-correlation functionals
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Includes: Supplementary data
Journal Articles

On the possibility of p-type doping in barium stannate

Open Access
Joe Willis, Kieran B. Spooner, David O. Scanlon
Journal: Applied Physics Letters
Appl. Phys. Lett. 123, 162103 (2023)
https://doi.org/10.1063/5.0170552
Published: October 2023
View articletitled, On the possibility of p-type doping in barium stannate
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Includes: Supplementary data
Journal Articles

The electronic structure of β-TeO2 as wide bandgap p-type oxide semiconductor

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Jueli Shi, Ziqian Sheng, Ling Zhu, Xiangyu Xu, Yun Gao, Dingliang Tang, Kelvin H. L. Zhang
Journal: Applied Physics Letters
Appl. Phys. Lett. 122, 101901 (2023)
https://doi.org/10.1063/5.0142734
Published: March 2023
View articletitled, The electronic structure of β-TeO2 as wide bandgap p-type oxide semiconductor
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Includes: Supplementary data
Journal Articles

Role of morphology in defect formation and photo-induced carrier instabilities in amorphous indium oxide

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Julia E. Medvedeva
Journal: Applied Physics Letters
Appl. Phys. Lett. 121, 261902 (2022)
https://doi.org/10.1063/5.0128941
Published: December 2022
View articletitled, Role of morphology in defect formation and photo-induced carrier instabilities in amorphous indium oxide
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Includes: Supplementary data
Journal Articles

Defect induced ambipolar conductivity in wide-bandgap semiconductor SrS: Theoretical perspectives

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Yu Chen, S. W. Fan, P. Xu
Journal: Applied Physics Letters
Appl. Phys. Lett. 121, 252102 (2022)
https://doi.org/10.1063/5.0125543
Published: December 2022
View articletitled, Defect induced ambipolar conductivity in wide-bandgap semiconductor SrS: Theoretical perspectives
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Includes: Supplementary data
Journal Articles

Atomic-size dependence of the cohesive energy, bandgap, Young's modulus, and Raman frequency in different MA2Z4: A bond relaxation investigation

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Yonghui Liu, Chen Shao, Wei Yu, Qingzhong Gui, John Robertson, Yuzheng Guo
Journal: Applied Physics Letters
Appl. Phys. Lett. 121, 244105 (2022)
https://doi.org/10.1063/5.0118029
Published: December 2022
View articletitled, Atomic-size dependence of the cohesive energy, bandgap, Young's modulus, and Raman frequency in different MA2Z4: A bond relaxation investigation
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Includes: Supplementary data