scholarly journals Density functional theory calculations: A powerful tool to simulate and design high-performance energy storage and conversion materials

2019 ◽  
Vol 29 (3) ◽  
pp. 247-255 ◽  
Author(s):  
Xi Wu ◽  
Feiyu Kang ◽  
Wenhui Duan ◽  
Jia Li
Keyword(s):  
Density Functional Theory ◽  
Energy Storage ◽  
High Performance ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Energy Storage And Conversion ◽  
Functional Theory ◽  
Conversion Materials

High-performance III–VI monolayer transistors for flexible devices

2020 ◽  
Vol 22 (13) ◽  
pp. 7039-7047 ◽  
Author(s):  
Jianhui Chen ◽  
Shuchang Cai ◽  
Rui Xiong ◽  
Baisheng Sa ◽  
Cuilian Wen ◽  
...  
Keyword(s):  
Mechanical Properties ◽  
Density Functional Theory ◽  
Quantum Transport ◽  
High Performance ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Device Performance ◽  
Functional Theory ◽  
Group Iii ◽  
Flexible Devices

The mechanical properties of group III–VI monolayers and sub-10 nm scale device performance of corresponding MOSFETs have been investigated by using density functional theory calculations as well as ab initio quantum transport simulations.

scholarly journals MC2 (M = Y, Zr, Nb, and Mo) Monolayers Containing C2 Dimers: Prediction of Anode Materials for High-performance Sodium Ion Batteries

2021 ◽  
Author(s):  
Zhanzhe Xu ◽  
Xiaodong Lv ◽  
Wenyue Gu ◽  
Fengyu Li
Keyword(s):  
Density Functional Theory ◽  
Energy Storage ◽  
Anode Materials ◽  
High Performance ◽  
Density Functional ◽  
Sodium Ion ◽  
Sodium Ion Batteries ◽  
Energy Storage Devices ◽  
Functional Theory ◽  
Storage Devices

Seeking novel anode materials with high performance for sodium ion batteries (SIBs) is an attractive theme in developing energy storage devices. In this work, by means of density functional theory...

Single-Side Functionalized Graphene as Promising Cathode Catalysts in Nonaqueous Lithium-Oxygen Batteries

Nanoscale ◽  
2021 ◽  
Author(s):  
Huilong Dong ◽  
Cai Ning ◽  
Gang Yang ◽  
Hongmei Ji ◽  
Youyong Li
Keyword(s):  
Density Functional Theory ◽  
Magnetic Properties ◽  
High Performance ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Functionalized Graphene ◽  
Functional Theory ◽  
Cathode Catalysts ◽  
Single Side ◽  
Lithium Oxygen Batteries

High-performance cathode catalysts are always desirable for nonaqueous lithium-oxygen (Li-O2) batteries. Using density functional theory calculations, the structural, electronic and magnetic properties of SSX-Gr with different C/X ratios are systematically...

MX (M = Ge, Sn; X = S, Se) sheets: theoretical prediction of new promising electrode materials for Li ion batteries

2016 ◽  
Vol 4 (28) ◽  
pp. 10906-10913 ◽  
Author(s):  
Yungang Zhou
Keyword(s):  
Density Functional Theory ◽  
High Performance ◽  
Density Functional ◽  
Electrode Materials ◽  
Lithium Ion ◽  
Density Functional Theory Calculations ◽  
Two Dimensional ◽  
Li Ion Batteries ◽  
Functional Theory ◽  
Li Ion

In this work, via density functional theory calculations, we explored the interaction of Li with recently synthesized two-dimensional structures, MX (M = Ge, Sn; X = S, Se) sheets, for application in high-performance lithium ion batteries.

Is a Non-Transition Element Nitride Ferromagnet Ever Achievable? Indication of the N-N Pairing Instability

2006 ◽  
Vol 71 (11-12) ◽  
pp. 1525-1531 ◽  
Author(s):  
Wojciech Grochala
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Transition Element ◽  
Density Functional Theory Calculations ◽  
Functional Theory

The enthalpy of four polymorphs of CaN has been scrutinized at 0 and 100 GPa using density functional theory calculations. It is shown that structures of diamagnetic calcium diazenide (Ca2N2) are preferred over the cubic ferromagnetic polymorph (CaN) postulated before, both at 0 and 100 GPa.

scholarly journals Tensor-structured algorithm for reduced-order scaling large-scale Kohn–Sham density functional theory calculations

2021 ◽  
Vol 7 (1) ◽  
Author(s):  
Chih-Chuen Lin ◽  
Phani Motamarri ◽  
Vikram Gavini
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Large Scale ◽  
Density Functional Theory Calculations ◽  
System Size ◽  
Real Space ◽  
Functional Theory ◽  
Reduced Order ◽  
Separable Approximation ◽  
Tensor Basis

AbstractWe present a tensor-structured algorithm for efficient large-scale density functional theory (DFT) calculations by constructing a Tucker tensor basis that is adapted to the Kohn–Sham Hamiltonian and localized in real-space. The proposed approach uses an additive separable approximation to the Kohn–Sham Hamiltonian and an L1 localization technique to generate the 1-D localized functions that constitute the Tucker tensor basis. Numerical results show that the resulting Tucker tensor basis exhibits exponential convergence in the ground-state energy with increasing Tucker rank. Further, the proposed tensor-structured algorithm demonstrated sub-quadratic scaling with system-size for both systems with and without a gap, and involving many thousands of atoms. This reduced-order scaling has also resulted in the proposed approach outperforming plane-wave DFT implementation for systems beyond 2000 electrons.

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