Evidence map›Paper›PMID 42418027›Full record

ArticleJournal of molecular modeling2026

Electronic structure modeling of transition metal hyperdoping in β-Ga

Jingjie Yuan, Wen Wang, Tingting Wang, Yun Li, Qingyun Yang, Mingyang Tian, Ling Li, Ke Liu, Mao Wang

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Article in Journal of molecular modeling, 2026. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Not yet cited in PubMed.

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1 · What the graph read from it

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The abstract states no effect estimate the extractor could read, or names no intervention and outcome on the map, so this paper lights no cell and moves no belief. It is still indexed, cited and linked below.

2 · The registry

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3 · Its place in the literature

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4 · The record

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5 · Who and what money

Authors and funding

9 authors.

Jingjie YuanKey Laboratory of Micro-Nano Optoelectronic Materials and Devices at, Sichuan Normal University of Sichuan Province, Chengdu, 610101, China.
Wen WangKey Laboratory of Micro-Nano Optoelectronic Materials and Devices at, Sichuan Normal University of Sichuan Province, Chengdu, 610101, China.
Tingting WangKey Laboratory of Micro-Nano Optoelectronic Materials and Devices at, Sichuan Normal University of Sichuan Province, Chengdu, 610101, China.
Yun LiKey Laboratory for Microelectronics, College of Physics, Sichuan University, Chengdu, 610064, China.
Qingyun YangKey Laboratory of Micro-Nano Optoelectronic Materials and Devices at, Sichuan Normal University of Sichuan Province, Chengdu, 610101, China.
Mingyang TianKey Laboratory of Micro-Nano Optoelectronic Materials and Devices at, Sichuan Normal University of Sichuan Province, Chengdu, 610101, China.
Ling LiKey Laboratory of Micro-Nano Optoelectronic Materials and Devices at, Sichuan Normal University of Sichuan Province, Chengdu, 610101, China.
Ke LiuKey Laboratory of Micro-Nano Optoelectronic Materials and Devices at, Sichuan Normal University of Sichuan Province, Chengdu, 610101, China. lkworld@uestc.edu.cn.
Mao WangKey Laboratory of Micro-Nano Optoelectronic Materials and Devices at, Sichuan Normal University of Sichuan Province, Chengdu, 610101, China. mwang276139@163.com.ORCID https://orcid.org/0000-0003-4606-7203

Funding

National Natural Science Foundation of China 12575311, 12205212Natural Science Foundation of Sichuan Province 24NSFSC1355
6 · The paper itself

Abstract

contextβ-Ga

methodsCalculations used the Vienna Ab initio Simulation Package (VASP) with modified Becke-Johnson (MBJ) functional and plane-wave basis set (420 eV cutoff). A 2 × 2 × 2 supercell (160 atoms) employed a 6 × 4 × 12 k-mesh. Formation energies evaluated under O-rich/Ga-rich limits for substitutional doping at Ga1 (tetrahedral) and Ga2 (octahedral) sites. Electronic structure analysis included band structure, projected density of states, and charge analysis. Optical properties computed via dielectric function formalism within independent-particle approximation. Phonon calculations confirmed dynamical stability across all concentrations.

Indexed as

Band hybridizationElectronic structure modelingFirst-principles calculationsOptical propertiesTransition metal hyperdopingβ-Ga2O3

Identifiers

PMID42418027

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