[HTML][HTML] First-principles calculations to investigate structural, electronic, optical and thermodynamic properties of anti-perovskite compounds X3OI (X= Na, K, Rb)
QQ Liang, DY Hu, TY Tang, HX Gao, SQ Wu… - Journal of Materials …, 2023 - Elsevier
The stability, electronic, optical and thermodynamic properties of X 3 OI (X= Na, K, Rb) have
been calculated by first principles. The Birch-Murnaghan method was used to fit the optimal …
been calculated by first principles. The Birch-Murnaghan method was used to fit the optimal …
Evaluation of structural, dielectric, magnetic and photocatalytic properties of Nd and Cu co-doped barium hexaferrite
In this study, the micro-emulsion approach was adopted to fabricate rare earth (Nd) and
transition metal (Cu) co-doped barium hexaferrite (Ba 1-x Nd x Fe 12-y Cu y O 19) …
transition metal (Cu) co-doped barium hexaferrite (Ba 1-x Nd x Fe 12-y Cu y O 19) …
Appealing perspectives of structural, electronic, mechanical, and thermoelectric properties of Tl2 (Se, Te) Cl6 vacancy-ordered double perovskites
MA Ali, SA Dar, AA AlObaid, TI Al-Muhimeed… - Journal of Physics and …, 2021 - Elsevier
We present thermoelectric properties such as the Seebeck coefficient, thermal conductivity,
electrical conductivity, figure of merit, and power factor of Tl 2 (Se, Te) Cl 6 vacancy-ordered …
electrical conductivity, figure of merit, and power factor of Tl 2 (Se, Te) Cl 6 vacancy-ordered …
Strain engineering of electronic structure, phonon, and thermoelectric properties of p-type half-Heusler semiconductor
We thoroughly inspected the strain induced electronic properties, phonon dynamics and
thermoelectric performance of ZrRhSb compound via density functional theory calculations …
thermoelectric performance of ZrRhSb compound via density functional theory calculations …
Defective perovskites Cs2SeCl6 and Cs2TeCl6 as novel high temperature potential thermoelectric materials
On basis of our first principle calculations, we suggest lead free defective perovskites Cs 2
SeCl 6 and Cs 2 TeCl 6 as efficient high temperature thermoelectric materials. Our …
SeCl 6 and Cs 2 TeCl 6 as efficient high temperature thermoelectric materials. Our …
Atomic-scale investigation of cation doping and defect clustering in the anti-perovskite Na 3 OCl sodium-ion conductor
Solid-state batteries present potential advantages over their liquid-based electrolyte
equivalents, including enhanced safety and increased energy density. In the search for …
equivalents, including enhanced safety and increased energy density. In the search for …
Neutron diffraction for revealing the structures and ionic transport mechanisms of antiperovskite solid electrolytes
Solid-state electrolytes (SSEs) play the most important role in the development of cutting-
edge all-solid-state batteries (ASSBs). The lithium (sodium)-rich antiperovskite solid …
edge all-solid-state batteries (ASSBs). The lithium (sodium)-rich antiperovskite solid …
Role of organic cation orientation in formamidine based perovskite materials
S Liu, J Wang, Z Hu, Z Duan, H Zhang, W Zhang… - Scientific Reports, 2021 - nature.com
The rotation of organic cations is considered to be an important reason for the dynamic
changes in stability and photoelectric properties of organic perovskites. However, the …
changes in stability and photoelectric properties of organic perovskites. However, the …
Origin of pseudo gap and thermoelectric signatures of semimetallic Ru2TaGa: structural stability from phonon dynamics, mechanical, and thermodynamic predictions
We have studied the origin of the semimetallic pseudo gap and the role of site preference in
the L 2 1-type Heusler compound Ru 2 TaGa. A detailed account of the structural stability …
the L 2 1-type Heusler compound Ru 2 TaGa. A detailed account of the structural stability …
Study of physical properties of the quaternary full-Heusler alloy: FeMnCuSi
In this work, we investigated the physical properties of the Quaternary Full-Heusler alloy
FeCuMnSi, including: the structural, magnetic, electronic, optical, and thermoelectric …
FeCuMnSi, including: the structural, magnetic, electronic, optical, and thermoelectric …