What Are the Ground State Structures of C20 and C24? An Explicitly Correlated Ab Initio Approach

2015 ◽  
Vol 120 (1) ◽  
pp. 153-160 ◽  
Author(s):  
Debashree Manna ◽  
Jan M. L. Martin
Keyword(s):  
Ab Initio ◽  
Ground State ◽  
Explicitly Correlated ◽  
Ab Initio Approach ◽  
Ground State Structures

scholarly journals Magnetic Ground State and Electronic Structure of Binary Mn2Sb Compound from Ab Initio Calculations

Proceedings ◽  
2020 ◽  
Vol 67 (1) ◽  
pp. 15
Author(s):  
Evgenii D. Chernov ◽  
Alexey V. Lukoyanov
Keyword(s):  
Electronic Structure ◽  
Ab Initio ◽  
Ground State ◽  
Spin Projection ◽  
Magnetic Ground State ◽  
First Order Phase Transition ◽  
Magnetocaloric Properties ◽  
Ab Initio Approach ◽  
Long Range Ordering ◽  
First Order Phase

Manganese antimonide Mn2−xMxSb, where M is a 3d transition metal, is a prominent binary material due to its high Curie temperature and magnetocaloric properties accompanying the M-induced first-order phase transition for various compositions. In this work, we employed a modern ab initio approach to analyze the magnetic ground state and electronic structure of Mn2Sb for various types of long-range ordering. In the electronic structure of Mn2Sb, it was found to possess the semi-metallic properties with a gap in the minority spin projection.

Ground state structures of tantalum tetraboride and triboride: an ab initio study

2016 ◽  
Vol 18 (27) ◽  
pp. 18074-18080 ◽  
Author(s):  
Shuli Wei ◽  
Da Li ◽  
Yunzhou Lv ◽  
Zhao Liu ◽  
Chunhong Xu ◽  
...  
Keyword(s):  
High Pressure ◽  
Ab Initio ◽  
Ground State ◽  
First Principle ◽  
Ab Initio Study ◽  
Space Group ◽  
Ground State Structures

Using first-principle methods, ground-state TaB3 with the monoclinic C2/m space group and high-pressure TaB4 with the orthorhombic Amm2 space group have been found.

Ground State Structures of Boron-Rich Rhodium Boride: An Ab Initio Study

2018 ◽  
Vol 35 (1) ◽  
pp. 016401
Author(s):  
Bin-Hua Chu ◽  
Yuan Zhao ◽  
Jin-Liang Yan ◽  
Da Li
Keyword(s):  
Ab Initio ◽  
Ground State ◽  
Ab Initio Study ◽  
Ground State Structures

scholarly journals Reaction mechanism between small-sized Ce clusters and water molecules: an ab initio investigation on Cen + H2O

2019 ◽  
Vol 21 (7) ◽  
pp. 4006-4014 ◽  
Author(s):  
Rulong Zhou ◽  
Yang Yang ◽  
Seema Pande ◽  
Bingyan Qu ◽  
Dongdong Li ◽  
...  
Keyword(s):  
Reaction Mechanism ◽  
Water Molecule ◽  
Ab Initio ◽  
Ground State ◽  
Reaction Pathways ◽  
Water Molecules ◽  
Ground State Structures ◽  
Single Water Molecule

Reactions of small-sized cerium clusters Cen (n = 1–3) with a single water molecule are systematically investigated theoretically. The ground state structures of the Cen/H2O complex and the reaction pathways between Cen + H2O are predicted.

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