scholarly journals Determination of ground-state and low-energy structures of perovskite superlattices from first principles

2014 ◽  
Vol 89 (21) ◽  
Author(s):  
Yuanjun Zhou ◽  
Karin M. Rabe
Keyword(s):  
Ground State ◽  
First Principles ◽  
Low Energy

First-Principles Theory of Cation and Intercalation Ordering in LixCoO2

1997 ◽  
Vol 496 ◽  
Author(s):  
C. Wolverton ◽  
Alex Zunger
Keyword(s):  
Total Energy ◽  
Ground State ◽  
First Principles ◽  
Low Energy ◽  
Intercalation Reaction ◽  
Vacancy Ordering ◽  
Li Batteries ◽  
Energy Theory ◽  
Ground State Structures ◽  
Battery Material

ABSTRACTSeveral types of cation- and vacancy-ordering exist in the LixCoO2 battery material. The ordering patterns are of interest due to the fact that they can control the voltage in rechargeable Li batteries. We present a first-principles total energy theory which can predict both cation-and vacancy-ordering patterns at both zero and finite temperatures. Also, by calculating the energetics of the Li intercalation reaction, this theory can provide first-principles predictions of battery voltages of Lix;CoO2/Li cells. Our calculations allow us to search the entire configurational space to predict the lowest-energy ground state structures, search for large voltage cathodes, explore metastable low-energy states, and extend our calculations to finite temperatures, thereby searching for order-disorder transitions and states of partial disorder.

First-principles determination of the ground-state structure of Mg(BH4)2

2009 ◽  
Vol 480 (4-6) ◽  
pp. 203-209 ◽  
Author(s):  
Riccarda Caputo ◽  
Adem Tekin ◽  
Wieslawa Sikora ◽  
Andreas Züttel
Keyword(s):  
Ground State ◽  
First Principles ◽  
Ground State Structure ◽  
State Structure

scholarly journals First principles calculations of the structural, electronic, magnetic, and thermodynamic properties of the Nd2MgGe2 and Gd2MgGe2 intermetallic compounds

2021 ◽  
Vol 11 (1) ◽  
Author(s):  
S. Menouer ◽  
O. Miloud Abid ◽  
A. Benzair ◽  
A. Yakoubi ◽  
H. Khachai ◽  
...  
Keyword(s):  
Thermal Conductivity ◽  
Thermodynamic Properties ◽  
Ground State ◽  
First Principles ◽  
Essential Role ◽  
Spin Orbit Coupling ◽  
Spin Orbit ◽  
Rare Earth Compounds ◽  
First Principles Calculations ◽  
Antiferromagnetic Ground State

AbstractIn recent years the intermetallic ternary RE2MgGe2 (RE = rare earth) compounds attract interest in a variety of technological areas. We therefore investigate in the present work the structural, electronic, magnetic, and thermodynamic properties of Nd2MgGe2 and Gd2MgGe2. Spin–orbit coupling is found to play an essential role in realizing the antiferromagnetic ground state observed in experiments. Both materials show metallicity and application of a Debye-Slater model demonstrates low thermal conductivity and little effects of the RE atom on the thermodynamic behavior.

Determination of spin-wave stiffness in the Fe-Si system using first-principles calculations

2021 ◽  
Vol 104 (6) ◽  
Author(s):  
Matteo Rinaldi ◽  
Matous Mrovec ◽  
Manfred Fähnle ◽  
Ralf Drautz
Keyword(s):  
Spin Wave ◽  
First Principles ◽  
First Principles Calculations

Electronic, structural and ground state properties of 3d transition metal mononitrides: A first principles study

2013 ◽  
Author(s):  
R. Rajeswarapalanichamy ◽  
M. Santhosh ◽  
G. Sudha Priyanga ◽  
A. T. Asvini Meenaatci ◽  
S. Kanagaprabha
Keyword(s):  
Transition Metal ◽  
Ground State ◽  
First Principles ◽  
First Principles Study ◽  
Ground State Properties

Determination of denudation rates by the measurement of meteoric 10Be in Guadiana river sediment samples (Spain) by low-energy AMS

2018 ◽  
Vol 189 ◽  
pp. 227-235 ◽  
Author(s):  
S. Padilla ◽  
J.M. López-Gutiérrez ◽  
D.M.R. Sampath ◽  
T. Boski ◽  
J.M. Nieto ◽  
...  
Keyword(s):  
River Sediment ◽  
Low Energy ◽  
Sediment Samples ◽  
Denudation Rates
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