Vyzkoušejte nový nástroj s podporou AI
Summon Research Assistant
BETA
First-principles exploration of oxygen vacancy impact on electronic and optical properties of ABO3−δ (A = La, Sr; B = Cr, Mn) perovskites
Park, Jongwoo, Yu-Ning, Wu, Saidi, Wissam A, Chorpening, Benjamin, Duan, Yuhua
Published in Physical chemistry chemical physics : PCCP (14.12.2020)
Published in Physical chemistry chemical physics : PCCP (14.12.2020)
Get full text
Journal Article
Does Cr3+ Occupy Tetrahedral Sites and Luminesce in Oxides? A First-Principles Exploration
Shang, Longbing, Liu, Mingzhe, Duan, Chang-Kui
Published in The journal of physical chemistry letters (17.11.2022)
Published in The journal of physical chemistry letters (17.11.2022)
Get full text
Journal Article
Site-occupation and valence states of chromium, manganese and nickel in spinels—A first-principles exploration
Yuan, Zeyue, Shang, Longbing, Wen, Jun, Duan, Chang-Kui
Published in Journal of luminescence (01.06.2025)
Published in Journal of luminescence (01.06.2025)
Get full text
Journal Article
First principles exploration of tunable electronic properties in MoSi2N4/AlSb heterostructures via interlayer spacing, external electric fields, and biaxial strain
Ye, Shengyun, Zhou, Baichuan, Wang, Xuewen, Zhang, Weibin, Feng, Xiaobo, Ahmad, Syed Awais
Published in Computational materials science (01.08.2025)
Published in Computational materials science (01.08.2025)
Get full text
Journal Article
From phase transitions to photonics performance: First-principles exploration of InXAl1−XP (x = 0.0 0.25, 0.5, 0.75 and 1) ternary alloys for next-generation optoelectronics
Chebouki, Sonia, Nemiri, Ouarda, Oumelaz, Faycal, Djamel, Boudjaadar, Boumaza, Akila, Meradji, Hocine, Ghemid, Sebti, Benredouane, Rabab, Dutta, Ashim, Jeridi, Mouna, Albalawi, Hind
Published in Polyhedron (01.06.2025)
Published in Polyhedron (01.06.2025)
Get full text
Journal Article
First-principles explorations of Li2S@V2CTx hybrid structure as cathode material for lithium‑sulfur battery
Liang, Pei, Zhang, Lin, Wang, Dan, Man, Xiaolei, Shu, Haibo, Wang, Le, Wan, Houzhao, Du, Xiaoqing, Wang, Hao
Published in Applied surface science (30.09.2019)
Published in Applied surface science (30.09.2019)
Get full text
Journal Article
First-principles exploration of redox, electronic, thermoelectric, and thermodynamic properties of binary transition metal NaX1/3Mn2/3O2 (X = Ag, W, Zr) for enhanced performance of Na-ion batteries
Usman, Ahmad, Murtaza, G., Ayyaz, Ahmad, Boukhris, Imed, Ali, Hafiz Irfan, Shakir, M. Basit, Alkhaldi, Hanof Dawas, Touqir, Maryam, Alshahrani, Thamraa, Ashraf, Muhammad Umair
Published in Inorganic chemistry communications (01.05.2025)
Published in Inorganic chemistry communications (01.05.2025)
Get full text
Journal Article
2D Transition‐Metal Silicides as Analogs of MXenes: A First‐Principles Exploration
Lan, Xiaoli, Yu, Linke, Lv, Xiaodong, Li, Fengyu
Published in Physica status solidi. PSS-RRL. Rapid research letters (01.06.2021)
Published in Physica status solidi. PSS-RRL. Rapid research letters (01.06.2021)
Get full text
Journal Article
First-principles explorations of the electrochemical lithiation dynamics of a multilayer graphene nanosheet-based sulfur–carbon composite
Perez Beltran, Saul, Balbuena, Perla B.
Published in Journal of materials chemistry. A, Materials for energy and sustainability (2018)
Published in Journal of materials chemistry. A, Materials for energy and sustainability (2018)
Get full text
Journal Article