Importance of bulk excitations and coherent electron-photon-phonon scattering in photoemission from PbTe(111): 
<i>Ab initio</i>
 theory with experimental comparisons

Nangoi, J. Kevin; Karkare, Siddharth; Sundararaman, Ravishankar; Padmore, H. A.; Arias, T. A.

doi:10.1103/physrevb.104.115132

Cited by 7 publications

(3 citation statements)

References 65 publications

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“…[10] Similarly, performing detailed ab initio studies of photoemission properties is computationally expensive, even for tens of photocathode materials. [11][12][13] With the recent development of massive materials databases, computationally screening for materials with desirable properties is a powerful new tool for accelerating materials discovery. [14][15][16] In this work, we present two large-scale and comprehensive computational screenings for novel high brightness photocathode materials.…”

Section: Introductionmentioning

confidence: 99%

Novel Ultrabright and Air‐Stable Photocathodes Discovered from Machine Learning and Density Functional Theory Driven Screening

et al. 2021

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The high brightness, low emittance electron beams achieved in modern X‐ray free‐electron lasers (XFELs) have enabled powerful X‐ray imaging tools, allowing molecular systems to be imaged at picosecond time scales and sub‐nanometer length scales. One of the most promising directions for increasing the brightness of XFELs is through the development of novel photocathode materials. Whereas past efforts aimed at discovering photocathode materials have typically employed trial‐and‐error‐based iterative approaches, this work represents the first data‐driven screening for high brightness photocathode materials. Through screening over 74 000 semiconducting materials, a vast photocathode dataset is generated, resulting in statistically meaningful insights into the nature of high brightness photocathode materials. This screening results in a diverse list of photocathode materials that exhibit intrinsic emittances that are up to 4x lower than currently used photocathodes. In a second effort, multiobjective screening is employed to identify the family of M2O (M = Na, K, Rb) that exhibits photoemission properties that are comparable to the current state‐of‐the‐art photocathode materials, but with superior air stability. This family represents perhaps the first intrinsically bright, visible light photocathode materials that are resistant to reactions with oxygen, allowing for their transport and storage in dry air environments.

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Section: Introductionmentioning

confidence: 99%

Novel Ultrabright and Air‐Stable Photocathodes Discovered from Machine Learning and Density Functional Theory Driven Screening

et al. 2021

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“…Taking DFT results as input for the threestep model for photoemission has been recently proven as a viable method to predict operational properties of photocathode materials prior or in parallel to their experiment growth and characterization. 75,76 Adopting for this purpose an efficient and accurate high-throughput scheme, such as the one presented in this work, will enable exploring a much larger pool of structures and compositions. Last but certainly not least, the presented computational scheme is ready to be interfaced with molecular dynamics routines to access the thermodynamic properties of the systems, as well as with algorithms for crystal structure prediction to enlarge the pool of candidate structures beyond those stored in databases or generated manually.…”

Section: Discussionmentioning

confidence: 99%

Exploring the Cs-Te phase space via high-throughput density-functional theory calculations beyond the generalized-gradient approximation

Saßnick,

Cocchi

2021

Preprint

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“…The analysis of the produced photocathodes has focused both on their operando performance in accelerators [12][13][14][15][16] as well as on their physical properties [17][18][19]. These experimental efforts have been recently complemented by several theoretical studies aiming at an in-depth understanding of the fundamental characteristics of the materials [20][21][22][23][24][25][26][27][28] and their photoemission performance [29][30][31][32][33].…”

Section: Introductionmentioning

confidence: 99%

Thermodynamic stability and vibrational properties of multi-alkali antimonides

Santana-Andreo,

Saßnick,

Cocchi

2024

J. Phys. Mater.

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Modern advances in generating ultrabright electron beams have unlocked unprecedented experimental advances based on synchrotron radiation. Current challenges lie in improving the quality of electron sources with novel photocathode materials such as alkali-based semiconductors. To unleash their potential, a detailed characterization and prediction of their fundamental properties is essential. In this work, we employ density functional theory combined with machine learning techniques integrated into the hiphive package to probe the thermodynamic stability of various alkali antimonide crystals, emphasizing the role of the approximations taken for the exchange-correlation potential. Our results reveal that the SCAN functional offers an optimal trade-off between accuracy and computational costs to describe the vibrational properties of these materials. Furthermore, it is found that systems with a higher concentration of Cs atoms exhibit enhanced anharmonicities, which are accurately predicted and characterized with the employed methodology.

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Importance of bulk excitations and coherent electron-photon-phonon scattering in photoemission from PbTe(111): Ab initio theory with experimental comparisons

Cited by 7 publications

References 65 publications

Novel Ultrabright and Air‐Stable Photocathodes Discovered from Machine Learning and Density Functional Theory Driven Screening

Novel Ultrabright and Air‐Stable Photocathodes Discovered from Machine Learning and Density Functional Theory Driven Screening

Exploring the Cs-Te phase space via high-throughput density-functional theory calculations beyond the generalized-gradient approximation

Thermodynamic stability and vibrational properties of multi-alkali antimonides

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