The electronic stopping power and charge state of protons helium ions irradiating iron under both channeling off-channeling geometries are studied by first-principles molecular dynamics. Using real-time time-dependent density functional theory, the inner-electron excitation ion irradiation is explored. calculated powers, which take into account effects excitation, were found to be in good agreement with experimental data. To further investigate charges attracted projectiles moving iron, we...

The electronic stopping power of palladium (Pd) for protons is investigated based on time-dependent density functional theory combined with Ehrenfest molecular dynamics simulations. Pd explicitly considering inner electrons calculated and the excitation mechanism revealed. velocity proportionality low-energy reproduced. Our study verified that electron contributes significantly to in high energy range, which strongly dependent impact parameter. obtained from off-channeling geometry...

Nonadiabatic dynamics simulations are performed to investigate the electronic stopping power of LiF and ${\text{SiO}}_{2}$-cristobalite-high crystalline thin films when protons helium ions hyperchanneling in $\ensuremath{\langle}$001$\ensuremath{\rangle}$ axis. In this theoretical framework, ab initio time-dependent density-functional theory calculations for electrons combined with molecular real time space. The energy transfer process between subsystem ${\text{SiO}}_{2}$ nanostructures is...

This work was focused on the effects of Mn doping phase stability and magnetic performance SmCo7 based alloys. Particularly, role in improvement magnetization matrix, as well its mechanisms, examined detail. The metastable single stabilized by appropriate content nanostructuring alloy. It discovered that non-ferromagnetic element can enhance effectively. By tailoring nanostructuring, prepared SmCo7-xMnx alloy achieved good comprehensive properties. mechanisms for enhancement coupled effect...

The electronic stopping power of protons and He ions traveling along the channeling off-channeling trajectories in indium is reported based on time-dependent density functional theory combined with Ehrenfest molecular dynamics simulations. We provided an intuitive description for a wide range ion energies, revealed microcosmic excitation mechanism semicore $4d$ electrons In. velocity-proportional kink velocity which due to $4d$-electron are reproduced low-energy regime. Because $5s5p$...

A two-temperature model has been used to investigate the effects of electron–ion coupling on defect formation and evolution in irradiated cubic silicon carbide. By simulating 10 keV displacement cascades under identical primary knock-on atom conditions, we find that final kinetic energy decrease rapidly with increasing strength. Moreover, by analyzing number peak defects, atomic electronic temperatures, it is found a higher defects created for intermediate strength due temperature making...

The electronic stopping power of protons traveling along the channeling and off-channeling trajectories in platinum (Pt) is reported based on time-dependent density functional theory calculations for electrons combined with Ehrenfest molecular dynamics simulations ions real time space. We provided an intuitive description a wide range ion energies, revealed excitation mechanism inner $4f$ Pt. comparison calculation results experimental data showed that conduction are sufficient to describe...

Compared with other material performances, magnetic properties are more closely related to the electronic structure and sensitive composition. To date, no unified approach has been reported understand complicated influence of composition on a material's properties. As one two most representative permanent systems, Sm-Co-based materials have developed in terms design mainly by empirical exploration. Taking advantage unique home-built Materials Genome Initiative database Sm-Co this work...

Electronic energy loss in the collision processes of slow ions with a graphene fragment is investigated by combining ab initio time-dependent density functional theory calculations for electrons molecular dynamics simulations real time and space. We study electronic He²⁺, C²⁺, C⁴⁺ penetrating as function ion velocity, establish velocity-proportional low-charged down to 0.1 a.u. One mechanism clarified electron transfer polarization capture, which effective bare at low velocities. The other...

The electronic stopping power of magnesium for protons and He ions is studied by a nonequilibrium approach based on real-time time-dependent density-functional theory combined with Ehrenfest molecular-dynamics simulation. Mg energetic calculated, the microscopic excitation mechanism inner $2p$ electron its contribution to revealed. In low-energy range, velocity proportionality displayed. displays deviations from proportionality, which ascribed structure that enables an additional energy-loss...

Nowadays, the studies on optical band gap and absorption spectrum of V doped ZnO have presented two distinctly different experimental results, that is, blue shift increases decreases when mole fraction impurity in a range from 0.0417 to 0.0625. To solve this contradiction, according first-principles plane-wave ultrasoft pseudopotential density functional theory, we set up models for pure cell supercells Zn1-xVxO (x=0.0417, 0.0625) calculate total state, partial magnetism through using method...

The electronic stopping power of zinc oxide for protons is presented over a wide range velocities by using real-time time-dependent density functional theory. We calculated the energetic both channeling and off-channeling trajectories, revealed microcosmic mechanism semicore $3d$-electron excitation in ZnO. In low-energy regime, obtained from geometry quantitative agreement with measured data, which reproduced not only experimental threshold velocity power, but also deviation...

Molecular dynamics simulations are performed using an empirical potential to simulate the collision process of energetic carbon atom hitting a graphene sheet. According different impact locations within sheet, incident threshold energies defects caused by determined be 22 eV for single vacancy, 36 divacancy, 60 Stone-Wales defect, and 65 hexavacancy. Study evolution stability formed these collisions suggests that vacancy reconstructs into pentagon pair divacancy transforms...

The spin or nonspin state of electrons in W-doped anatase TiO2 is very difficult to judge experimentally because characterization method limitations. Hence, the effect on microscopic mechanism underlying visible-light through consideration electronic no-spin states still unknown. To solve this problem, we establish supercell models at different concentrations, followed by geometry optimization and energy calculation based first-principle planewave norm conserving pseudo-potential density...

Nonadiabatic dynamics simulations are performed to investigate the electronic stopping power of a helium ion moving through ZnTe crystalline thin films under channeling conditions. Using ab initio time-dependent density-functional theory, we found by direct simulation that versus projectile velocity deviates from proportionality and displays transition between two regimes for ions along middle axes in $\ensuremath{\langle}100\ensuremath{\rangle}$ $\ensuremath{\langle}111\ensuremath{\rangle}$...

Abstract We investigate the charge-state effects on charge transfer of helium ions in gold nanosheet using time-dependent density functional theory non-adiabatically coupled to molecular dynamics. In order characterize and extract information incident particles inside nanosheet, we develop two novel computational methods. It is found that behavior He ion sensitive its state at time incident. Analysis these results allows us gain new insights interaction between nanosheet. This work validates...

We study the lattice and electronic structure of substitutional Al in α-SiO2 based on ab initio density functional method. For various charge states doping concentrations ions, our results show that strongly localized O 2p derived hole are created energy gap with local magnetic moments, which predicted to have a ferromagnetic order due strong interaction between holes distorted lattice. Our calculations clarify for first time paramagnetism observed Al-doped originates from p–p coupling, role...

The electronic stopping power of low-energy He projectile particles moving through an Al film under channeling and off-channeling trajectories its temperature dependence are studied by combining the time-dependent density-functional-theory method with molecular dynamics simulations. results show that effect target on can be divided into two aspects which derived from electron ion. Below 500 K, target-electron is almost negligible. influence target-ion displacement energy dissipation ions....

The combination of first-principles and Ising model paves a new way for studying the Curie temperature dilute magnetic semiconductors.