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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 article titled, 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 article titled, Giant correlation, many body and exciton effects in Janus ferrovalley material H-FeClBr
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Journal Articles

Ab initio calculations of low-energy quasiparticle lifetimes in bilayer graphene

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Catalin D. Spataru, François Léonard
Journal: Applied Physics Letters
Appl. Phys. Lett. 123, 113101 (2023)
https://doi.org/10.1063/5.0165897
Published: September 2023
View article titled, Ab initio calculations of low-energy quasiparticle lifetimes in bilayer graphene
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Journal Articles

Optical vs electronic gap of hafnia by ab initio Bethe-Salpeter equation

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Benoît Sklénard, Alberto Dragoni, François Triozon, Valerio Olevano
Journal: Applied Physics Letters
Appl. Phys. Lett. 113, 172903 (2018)
https://doi.org/10.1063/1.5044631
Published: October 2018
View article titled, Optical vs electronic gap of hafnia by ab initio Bethe-Salpeter equation
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Includes: Supplementary data
Journal Articles

Two-well quantum cascade laser optimization by non-equilibrium Green's function modelling

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M. Franckié, L. Bosco, M. Beck, C. Bonzon, E. Mavrona, G. Scalari, A. Wacker, J. Faist
Journal: Applied Physics Letters
Appl. Phys. Lett. 112, 021104 (2018)
https://doi.org/10.1063/1.5004640
Published: January 2018
View article titled, Two-well quantum cascade laser optimization by non-equilibrium Green's function modelling
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Includes: Supplementary data
Journal Articles

Wannier Koopman method calculations of the band gaps of alkali halides

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Mouyi Weng, Sibai Li, Jie Ma, Jiaxin Zheng, Feng Pan, Lin-Wang Wang
Journal: Applied Physics Letters
Appl. Phys. Lett. 111, 054101 (2017)
https://doi.org/10.1063/1.4996743
Published: July 2017
View article titled, Wannier Koopman method calculations of the band gaps of alkali halides
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Includes: Supplementary data
Journal Articles

Quasiparticle self-consistent GW band structure of β-Ga2O3 and the anisotropy of the absorption onset

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Amol Ratnaparkhe, Walter R. L. Lambrecht
Journal: Applied Physics Letters
Appl. Phys. Lett. 110, 132103 (2017)
https://doi.org/10.1063/1.4978668
Published: March 2017
View article titled, Quasiparticle self-consistent GW band structure of β-Ga2O3 and the anisotropy of the absorption onset
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Journal Articles

Low-energy electron inelastic mean free path in materials

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Hieu T. Nguyen-Truong
Journal: Applied Physics Letters
Appl. Phys. Lett. 108, 172901 (2016)
https://doi.org/10.1063/1.4948248
Published: April 2016
View article titled, Low-energy electron inelastic mean free path in materials
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Journal Articles

Quasi-particle electronic band structure and alignment of the V-VI-VII semiconductors SbSI, SbSBr, and SbSeI for solar cells

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Keith T. Butler, Scott McKechnie, Pooya Azarhoosh, Mark van Schilfgaarde, David O. Scanlon, Aron Walsh
Journal: Applied Physics Letters
Appl. Phys. Lett. 108, 112103 (2016)
https://doi.org/10.1063/1.4943973
Published: March 2016
View article titled, Quasi-particle electronic band structure and alignment of the V-VI-VII semiconductors SbSI, SbSBr, and SbSeI for solar cells
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Includes: Supplementary data
Journal Articles

Electronic properties of tantalum pentoxide polymorphs from first-principles calculations

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J. Lee, W. Lu, E. Kioupakis
Journal: Applied Physics Letters
Appl. Phys. Lett. 105, 202108 (2014)
https://doi.org/10.1063/1.4901939
Published: November 2014
View article titled, Electronic properties of tantalum pentoxide polymorphs from first-principles calculations
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Journal Articles

Variations of ionization potential and electron affinity as a function of surface orientation: The case of orthorhombic SnS

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Vladan Stevanović, Katy Hartman, R. Jaramillo, Shriram Ramanathan, Tonio Buonassisi, Peter Graf
Journal: Applied Physics Letters
Appl. Phys. Lett. 104, 211603 (2014)
https://doi.org/10.1063/1.4879558
Published: May 2014
View article titled, Variations of ionization potential and electron affinity as a function of surface orientation: The case of orthorhombic SnS
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Includes: Supplementary data
Journal Articles

Quasiparticle band-edge energy and band offsets of monolayer of molybdenum and tungsten chalcogenides

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Yufeng Liang, Shouting Huang, Ryan Soklaski, Li Yang
Journal: Applied Physics Letters
Appl. Phys. Lett. 103, 042106 (2013)
https://doi.org/10.1063/1.4816517
Published: July 2013
View article titled, Quasiparticle band-edge energy and band offsets of monolayer of molybdenum and tungsten chalcogenides
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Journal Articles

Band offsets and dielectric properties of the amorphous Si3N4/Si(100) interface: A first-principles study

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T. Anh Pham, Tianshu Li, Huy-Viet Nguyen, Sadasivan Shankar, Francois Gygi, Giulia Galli
Journal: Applied Physics Letters
Appl. Phys. Lett. 102, 241603 (2013)
https://doi.org/10.1063/1.4811481
Published: June 2013
View article titled, Band offsets and dielectric properties of the amorphous Si3N4/Si(100) interface: A first-principles study
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Journal Articles

Bandgaps in the deep ultraviolet borate crystals: Prediction and improvement

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Ran He, Hongwei Huang, Lei Kang, Wenjiao Yao, Xingxing Jiang, Zheshuai Lin, Jingui Qin, Chuangtian Chen
Journal: Applied Physics Letters
Appl. Phys. Lett. 102, 231904 (2013)
https://doi.org/10.1063/1.4809949
Published: June 2013
View article titled, Bandgaps in the deep ultraviolet borate crystals: Prediction and improvement
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Includes: Supplementary data
Journal Articles

In4d and Ga3d levels in InxX1−xN (X = Ga, Al) alloys

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Luiz Cláudio de Carvalho, Jürgen Furthmüller, Friedhelm Bechstedt
Journal: Applied Physics Letters
Appl. Phys. Lett. 102, 172105 (2013)
https://doi.org/10.1063/1.4803666
Published: April 2013
View article titled, In4d and Ga3d levels in InxX1−xN (X = Ga, Al) alloys
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Journal Articles

Electronic structure and quasiparticle bandgap of silicene structures

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Shouting Huang, Wei Kang, Li Yang
Journal: Applied Physics Letters
Appl. Phys. Lett. 102, 133106 (2013)
https://doi.org/10.1063/1.4801309
Published: April 2013
View article titled, Electronic structure and quasiparticle bandgap of silicene structures
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Journal Articles

Importance of the correct Fermi energy on the calculation of defect formation energies in semiconductors

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D. West, Y. Y. Sun, S. B. Zhang
Journal: Applied Physics Letters
Appl. Phys. Lett. 101, 082105 (2012)
https://doi.org/10.1063/1.4745779
Published: August 2012
View article titled, Importance of the correct Fermi energy on the calculation of defect formation energies in semiconductors
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Journal Articles

Quantum Monte Carlo study of high-pressure cubic TiO2

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M. Abbasnejad, E. Shojaee, M. R. Mohammadizadeh, M. Alaei, Ryo Maezono
Journal: Applied Physics Letters
Appl. Phys. Lett. 100, 261902 (2012)
https://doi.org/10.1063/1.4730608
Published: June 2012
View article titled, Quantum Monte Carlo study of high-pressure cubic TiO2
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Journal Articles

Band gap bowing in quaternary nitride semiconducting alloys

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I. Gorczyca, T. Suski, N. E. Christensen, A. Svane
Journal: Applied Physics Letters
Appl. Phys. Lett. 98, 241905 (2011)
https://doi.org/10.1063/1.3597795
Published: June 2011
View article titled, Band gap bowing in quaternary nitride semiconducting alloys
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Journal Articles

Accurate band gaps of AlGaN, InGaN, and AlInN alloys calculations based on LDA-1/2 approach

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R. R. Pelá, C. Caetano, M. Marques, L. G. Ferreira, J. Furthmüller, L. K. Teles
Journal: Applied Physics Letters
Appl. Phys. Lett. 98, 151907 (2011)
https://doi.org/10.1063/1.3576570
Published: April 2011
View article titled, Accurate band gaps of AlGaN, InGaN, and AlInN alloys calculations based on LDA-1/2 approach
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