scholarly journals Ab initio predictions of structures and physical properties of the KCuX (X = Se and Te) phases under pressure

2022 ◽  
Vol 30 ◽  
pp. e00616
Author(s):  
M. Boualleg ◽  
B. Bennecer ◽  
F. Kalarasse
Keyword(s):  
Physical Properties ◽  
Ab Initio

Symmetry-general ab initio computation of physical properties using quantum software integrated with crystal structure databases: results and perspectives

2002 ◽  
Vol 58 (3) ◽  
pp. 349-357 ◽  
Author(s):  
Yvon Le Page ◽  
Paul W. Saxe ◽  
John R. Rodgers
Keyword(s):  
Crystal Structure ◽  
Physical Properties ◽  
Ab Initio ◽  
Materials Science ◽  
Science Research ◽  
Elastic Tensor ◽  
Pure Phase ◽  
Simulation And Experiment ◽  
Structure Databases ◽  
Using Data

The timely integration of crystal structure databases, such as CRYSTMET, ICSD etc., with quantum software, like VASP, OresteS, ElectrA etc., allows ab initio cell and structure optimization on existing pure-phase compounds to be performed seamlessly with just a few mouse clicks. Application to the optimization of rough structure models, and possibly new atomic arrangements, is detailed. The ability to reproduce observed cell data can lead to an assessment of the intrinsic plausibility of a structure model, even without a competing model. The accuracy of optimized atom positions is analogous to that from routine powder studies. Recently, the ab initio symmetry-general least-squares extraction of the coefficients of the elastic tensor for pure-phase materials using data from corresponding entries in crystal structure databases was automated. A selection of highly encouraging results is presented, stressing the complementarity of simulation and experiment. Additional physical properties also appear to be computable using existing quantum software under the guidance of an automation scheme designed following the above automation for the elastic tensor. This possibility creates the exciting perspective of mining crystal structure databases for new materials with combinations of physical properties that were never measured before. Crystal structure databases can accordingly be expected to become the cornerstone of materials science research within a very few years, adding immense practical value to the archived structure data.

Ab initio study on physical properties of wurtzite, zincblende, and rocksalt structures of zinc oxide using revised functionals

2015 ◽  
Vol 31 ◽  
pp. 700-708 ◽  
Author(s):  
Fang-Guang Kuang ◽  
Xiao-Yu Kuang ◽  
Shu-Ying Kang ◽  
Ming-Min Zhong ◽  
Xiao-Wei Sun
Keyword(s):  
Zinc Oxide ◽  
Physical Properties ◽  
Ab Initio ◽  
Ab Initio Study

Ab initio Investigation to Model Stilbene Photo-Physical Properties by Combining CC2 Topological Investigation and CASPT2 Energy Corrections

2007 ◽  
Author(s):  
Gaia Tomasello ◽  
Piero Altoè ◽  
Marco Garavelli ◽  
Giorgio Orlandi ◽  
Theodore E. Simos ◽  
...  
Keyword(s):  
Physical Properties ◽  
Ab Initio

Physical properties of half-Heusler YMnZ (Z = Si, Ge, Sn) compounds via ab-initio study

2018 ◽  
Vol 278 ◽  
pp. 10-19 ◽  
Author(s):  
M. Atif Sattar ◽  
Muhammad Rashid ◽  
Fayyaz Hussain ◽  
Muhammad Imran ◽  
M. Raza Hashmi ◽  
...  
Keyword(s):  
Physical Properties ◽  
Ab Initio ◽  
Ab Initio Study

Prediction of thermodynamically stable Li–B compounds at ambient pressure

2017 ◽  
Vol 19 (12) ◽  
pp. 8471-8477 ◽  
Author(s):  
Dian-Hui Wang ◽  
Huai-Ying Zhou ◽  
Chao-Hao Hu ◽  
Yan Zhong ◽  
Artem R. Oganov ◽  
...  
Keyword(s):  
Binary System ◽  
Physical Properties ◽  
Ab Initio ◽  
Crystal Structures ◽  
Phase Stability ◽  
First Principles ◽  
Ambient Pressure

To clarify controversial structures and phase stability in the Li–B system, we predicted energetically favorable compositions and crystal structures of the Li–B binary system at ambient pressure, mainly including Li6B5, LiB2, and LiB3, from ab initio evolutionary structure simulations and further investigated physical properties of stable Li–B compounds using first-principles methods.

scholarly journals The physical properties of ThCr2Si2- type nickel-based superconductors BaNi2T2 (T = P, As): An ab-initio study

2019 ◽  
Vol 59 ◽  
pp. 58-69 ◽  
Author(s):  
Md. Atikur Rahman ◽  
M. Zahidur Rahaman ◽  
Md. Lokman Ali ◽  
Md. Shahjahan Ali
Keyword(s):  
Physical Properties ◽  
Ab Initio ◽  
Ab Initio Study ◽  
Type Nickel

Phase stability and physical properties of BAs and BP compounds: An ab-initio study

2020 ◽  
Vol 22 ◽  
pp. e00434 ◽  
Author(s):  
Y. Megdoud ◽  
R. Mahdjoubi ◽  
M. Amrani ◽  
H. Bendjeddou ◽  
S. Ghemid ◽  
...  
Keyword(s):  
Physical Properties ◽  
Ab Initio ◽  
Phase Stability ◽  
Ab Initio Study
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