Comparing half-metallic, MOKE, and thermoelectric behavior of the CrTiZ (Z = As, P) half-Heuslers: a DFT study

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216305%3A26620%2F21%3APU141892" target="_blank" >RIV/00216305:26620/21:PU141892 - isvavai.cz</a>

Výsledek na webu

<a href="https://iopscience.iop.org/article/10.1088/2053-1591/abf6fd" target="_blank" >https://iopscience.iop.org/article/10.1088/2053-1591/abf6fd</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1088/2053-1591/abf6fd" target="_blank" >10.1088/2053-1591/abf6fd</a>

Jazyk výsledku

angličtina

Název v původním jazyce

Comparing half-metallic, MOKE, and thermoelectric behavior of the CrTiZ (Z = As, P) half-Heuslers: a DFT study

Popis výsledku v původním jazyce

Structural, half-metallic, magneto-optic, and thermoelectric properties of CrTiZ (Z = As, P) half-Heusleres compounds are investigated based on density functional theory. These compounds have mechanical stability in the ferromagnetic state with a high bulk modulus. They are often half-metallic with a large and integer magnetic moment and are very attractive in spintronics, magneto-optics applications. The magnetic moments of CrTiAs and CrTiP were 2.9865 mu (B) and 3.00 mu (B), respectively, which were attributed to their ferromagnetic phase. Additionally, the positive sign of the phonon branches indicates the dynamic stability of these compounds. Applying both GGA and mBJ approximations, CrTiAs and CrTiP compounds exhibited a half-metallic nature by 100% spin polarization. The Kerr angle obtained from magneto-optic results demonstrated a high-intense peak for these compounds in the visible edge with a negative sign. Eventually, a figure of merit with a value above the room temperature was found for both compounds in which the holes are charge carriers.

Název v anglickém jazyce

Comparing half-metallic, MOKE, and thermoelectric behavior of the CrTiZ (Z = As, P) half-Heuslers: a DFT study

Popis výsledku anglicky

Structural, half-metallic, magneto-optic, and thermoelectric properties of CrTiZ (Z = As, P) half-Heusleres compounds are investigated based on density functional theory. These compounds have mechanical stability in the ferromagnetic state with a high bulk modulus. They are often half-metallic with a large and integer magnetic moment and are very attractive in spintronics, magneto-optics applications. The magnetic moments of CrTiAs and CrTiP were 2.9865 mu (B) and 3.00 mu (B), respectively, which were attributed to their ferromagnetic phase. Additionally, the positive sign of the phonon branches indicates the dynamic stability of these compounds. Applying both GGA and mBJ approximations, CrTiAs and CrTiP compounds exhibited a half-metallic nature by 100% spin polarization. The Kerr angle obtained from magneto-optic results demonstrated a high-intense peak for these compounds in the visible edge with a negative sign. Eventually, a figure of merit with a value above the room temperature was found for both compounds in which the holes are charge carriers.

Druh

J_imp - Článek v periodiku v databázi Web of Science

CEP obor

—

OECD FORD obor

20501 - Materials engineering

Projekt

<a href="/cs/project/LM2018110" target="_blank" >LM2018110: Výzkumná infrastruktura CzechNanoLab</a><br>

Návaznosti

P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)

Rok uplatnění

2021

Kód důvěrnosti údajů

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Název periodika

Materials Research Express

ISSN

2053-1591

e-ISSN

—

Svazek periodika

8

Číslo periodika v rámci svazku

4

Stát vydavatele periodika

GB - Spojené království Velké Británie a Severního Irska

Počet stran výsledku

11

Strana od-do

1-11

Kód UT WoS článku

000642196000001

EID výsledku v databázi Scopus

2-s2.0-85105553581