• No results found

[PDF] Top 20 First principles methods using CASTEP

Has 10000 "First principles methods using CASTEP" found on our website. Below are the top 20 most common "First principles methods using CASTEP".

First principles methods using CASTEP

First principles methods using CASTEP

... The molecular dynamics implementation in CASTEP fol- lows the Born-Oppenheimer approximation. The forces are calculated from the ground state electronic configuration at each MD step. Within this scheme the NVE, ... See full document

5

First principles study of the struc

First principles study of the struc

... derivatives. First, we consider the single molecule precursors in the gas phase and calculate their static properties, namely (i) the geometrical structure of the neutral and cationic ions, (ii) the electronic ... See full document

11

First principles simulation of functional materials interfaces

First principles simulation of functional materials interfaces

... Density functional theory calculations were carried out with the CASTEP package [72], in which the plane wave pseudopotential method has been im- plemented. The generalized gradient approximation (GGA+U) exchange- ... See full document

129

Elastic Constants of AlLi from First Principles

Elastic Constants of AlLi from First Principles

... first principles within the LDA are larger than the experimental values and the GGA calculations have been found to improve the LDA results as shown in this ...the methods to calculate the contribution of ... See full document

5

Usability Evaluation Methods and Principles for the Web

Usability Evaluation Methods and Principles for the Web

... problems. First study was conducted by Ivory and Chevalier (2002), who concluded that more research was needed to validate the embedded guidelines and to make the tool ...established methods for comparing ... See full document

7

Density functional theory investigations of MnSb(0001)/GaAs(111)B

Density functional theory investigations of MnSb(0001)/GaAs(111)B

... Heteroepitaxial growth of magnetic materials (e.g. ferromagnets) onto III-V semiconductors (e.g. GaAs and InP) based on spin injection methods has received great attention due to their potential applica- tions in ... See full document

149

Boron Fullerenes: A First Principles Study

Boron Fullerenes: A First Principles Study

... framework, using ultrasoft Vanderbilt pseudopotentials [6] and local-density approximation for the Perdew–Burke–Ernzerhof exchange-correlation poten- tial ...done using the plane-wave- based ... See full document

6

First-Principles Study of Doping in LiMnPO4

First-Principles Study of Doping in LiMnPO4

... tends to preferably take the substitution of Mn, due to its similarities with Mn. For Al ion, though it is far smaller than Mn ion, theoretical investigation shows that it dose not show a preference for the Li site [20]. ... See full document

9

First principles studies of multiferroic materials

First principles studies of multiferroic materials

... computational methods together with new theoretical approaches on the other side, substantial progress in understanding these materials has been achieved during recent ...ferroelectrics, ... See full document

37

First-principles calculations of antimony sulphide Sb2S3

First-principles calculations of antimony sulphide Sb2S3

... which is cheaper, abundant, and less toxic than any other compound in the group. Therefore, detailed knowledge of electronic and optical properties is essential for understanding its optoelectronic behavior such as band ... See full document

5

A Python interface to CASTEP

A Python interface to CASTEP

... simulation using density functional theory (DFT) methods is a major activity in materials science, solid-state physics and chemistry which is used by both academic, researchers and ...industry. ... See full document

19

Structure determination from powder data: Mogul and CASTEP

Structure determination from powder data: Mogul and CASTEP

... A DASH Pawley fit to a XELBEV pattern simulated using Mercury CSD 2.0 ( λ = 1.54056 Å; range 5-30 ° 2 θ ; step size 0.017 ° ) yielded =1.35. Torsion angle search space re- strictions were derived using ... See full document

7

Principles and Methods of Individualized Penal Treatment

Principles and Methods of Individualized Penal Treatment

... It is to this end that the whole program of individual study, classification, treatment, and training is directed, and except for the simplification of institutional administration the r[r] ... See full document

9

First-Principles Investigation of Titanium Nanoparticle Oxidation

First-Principles Investigation of Titanium Nanoparticle Oxidation

... where t is an interpolation parameter ranging from 0 to 1 that controls the position of the diffusing oxygen atom. The total energy of each image is minimized with respect to relaxation of all atoms within a given radius ... See full document

27

Band Gap Tuning in 2D Layered Materials by Angular Rotation

Band Gap Tuning in 2D Layered Materials by Angular Rotation

... Where U represents the coordinates in reciprocal space (u, v, w) as described by Gomez-Rodríguez [15], projecting the potential over (001) c-axis and adjusting a and b coefficients in a range of 98 < a < 128 and 96 ... See full document

10

First-Principles Informed Thermodynamics of CRUD Deposition.

First-Principles Informed Thermodynamics of CRUD Deposition.

... 0K first-principles calculations with high tempera- ture thermodynamics by redefining the reference chemical potentials of the constituent ...accurate first-principles calculations to high ... See full document

127

First Principles Study of Molecule/Al Interfaces

First Principles Study of Molecule/Al Interfaces

... system using the same supercell, where the molecules have the same parallel alignment of the interface, and thus the interfacial interaction itself can be adequately ... See full document

5

First Principles Study of 30H BN Polytypes

First Principles Study of 30H BN Polytypes

... The purpose of this study is to investigate the electronic and lattice properties of the 30H-BN polytype using the total energy pseudopotential method with the structure optimization and[r] ... See full document

7

First-Principles Investigation of Titanium Nanoparticle Oxidation

First-Principles Investigation of Titanium Nanoparticle Oxidation

... gurations. First-principles molecular dynamics (MD) could be an alternative approach to access lower symmetry con fi gurations but is extremely computation- ally challenging owing to the large number of ... See full document

9

Evaluation and Implementation of Lean Manufacturing in Steering Knuckle Production Line

Evaluation and Implementation of Lean Manufacturing in Steering Knuckle Production Line

... Unbalanced machining line has been identified and the solution can be obtained by conducting work study on both men and machine and using the lean tools like line balancing etc. The brief methodology of our ... See full document

5

Show all 10000 documents...