PHYSICAL REVIEW MATERIALS 7, 014004 (2023)

Using ferroelastic variant switching to tune ferromagnetic properties of 1T CrX2 (X = S, Se)
for local strain modulated spin valves

Kaiyun Chen ,1,2 Junkai Deng ,3,* Wangtu Huo,1,† Dongxiao Kan,1 Qian Shi,2 Mengshan Song,1
Xi Zhao,1 Sen Yang,2 and Jefferson Zhe Liu 4,‡
1
Northwest Institute for Nonferrous Metal Research, Xi’an 710016, China
2
MOE Key Laboratory for Nonequilibrium Synthesis and Modulation of Condensed Matter, Xi’an Jiaotong University, Xi’an 710049, China
3
State Key Laboratory for Mechanical Behavior of Materials, Xi’an Jiaotong University, Xi’an 710049, China
4
Department of Mechanical Engineering, The University of Melbourne, Parkville, VIC 3010, Australia

(Received 19 June 2022; revised 6 November 2022; accepted 19 December 2022; published 19 January 2023)

In this paper, density functional theory calculations are adopted to systematically study the magnetic-structure
anisotropy association and strain induced structure variants switching behavior of ferroelastic 1T -CrS2 and
CrSe2 . We find that the easy magnetization axis is always perpendicular to Cr-Cr zigzag chain in the ferromag-
netic (FM) 1T phase. In addition, the mechanical strain can alter the relative thermodynamic stability among
the three different crystal orientation variants of both the FM and nonmagnetic (NM) 1T phase. These two
facts lay the ground for strain-controlled magnetic moment rotation of the FM 1T phase. A prototypical design
and operating mechanism of a strain-controlled 1T -FM/NM/FM heterostructure spin valve are presented. Our
finding offers a potential solution to reduce energy consumption in miniaturized spintronics devices.

DOI: 10.1103/PhysRevMaterials.7.014004

I. INTRODUCTION transition-metal dichalcogenide (TMD) CrS2 [12]. However,

some issues remain. For example, the required compressive
A spin valve, consisting of two ferromagnetic (FM) lay-
strain could cause bucking [13]. The applied strain should be
ers and one nonmagnetic (NM) barrier layer, is widely used
maintained during operation causing operation difficulty. New
as the magnetoresistive random-access memory storage el-
options for strain-controlled spin valves are highly desired.
ement because of its strong signal for reading operation
The 1T -CrX2 (X = S and Se) have stable FM and NM
[1–3]. Among many magnetic materials, two-dimensional
phases [14]. The FM and NM 1T originate from the Cr-Cr
(2D) magnetic materials are promising candidates for minia-
superexchange interaction and Cr-Cr dimerization, respec-
turized spin valve designs [4,5]. In the past, it was believed
tively, leading to low symmetry structures with different Cr-Cr
that the 2D long-range magnetic order could be eliminated
distance ratios between two neighboring Cr zigzag chains.
by thermal fluctuation according to the Mermin-Wagner
Note that the 1T phase of MoX2 and WX2 (X = S, Se, and
theorem [6]. Therefore, the recent discovery of 2D FM
Te) was reported to exhibit ferroelastic behavior [15], where
CrI3 , Cr 2 Ge2 Te6 , and Fe3 GeTe2 immediately stimulated
shear, uniaxial, or biaxial strain can be used to induce crystal
significant interest in light of the potentials that were
variant (i.e., crystal orientation) change. Considering the crys-
overlooked in the past. For example, the van der Waals
tal anisotropy of the low symmetry FM-1T , the magnetic easy
magnetic tunnel junctions (vdW MTJs) were constructed
axis should be associated with certain crystal directions. Thus,
by stacking multiple 2D materials such as graphene/CrI3
it is reasonable to hypothesize that the magnetic properties
(bilayers)/graphene [7], Fe3 GeTe2 /hBN/Fe3 GeTe2 [8], and
could be modulated in the FM-1T CrX2 via strain-induced
Fe3 GeTe2 /CrI3 /Fe3 GeTe2 [9], achieving a large magnetore-
crystal variant change.
sistance ratio under an electric field. Unfortunately, these
In this paper, we employed the density functional theory
vertical vdW MTJs are susceptible to interlayer sliding [10]
(DFT) calculations to investigate the feasibility of a strain-
and interlayer impurities are introduced during the synthesis
controlled lateral heterostructure (FM/NM/FM) spin valve
and transfer process [11]. As such, the 2D magnetic lateral
concept in 2D 1T -CrX2 . Our results show that the magnetic
heterostructures have attracted lots of interest owing to the
anisotropy is associated with the crystal anisotropy in 1T -FM
lack of such detrimental effects. Compared with conventional
CrS2 and CrSe2 . The strain could be applied to trigger ferroe-
spin valves, this new design could significantly reduce energy
lastic variant switching in both CrS2 and CrSe2 . In the end,
consumption. One example is the strain-operated 2D lateral
a 1T FM/NM/FM lateral spin valve prototype is presented
heterostructure spin value fabricated on a single piece of
based on these DFT computational results.

*
II. COMPUTATIONAL METHODS
junkai.deng@mail.xjtu.edu.cn
†
huowt@c-nin.com The DFT calculations were conducted using the Vienna
‡
zhe.liu@unimelb.edu.au Ab initio Simulation Package (VASP) [16]. The spin-polarized

2475-9953/2023/7(1)/014004(7) 014004-1 ©2023 American Physical Society

KAIYUN CHEN et al.
FIG. 1. (a) The atomistic crystal structure of 1T and 1T -CrX2 .
(b) The three symmetry-equivalent directions in the high symmetry
1T structure. (c)–(e) Atomistic structure of the 1T phase after struc-
tural distortion along with the three different directions in (b). They
are referred to as orientation variants O1, O2, and O3. The vectors
are used to denote the direction of Cr-Cr zigzag chain (0◦ , ∼60◦ , and
∼120◦ to the x axis) of 1T .
Perdew-Burke-Ernzerhof (PBE) exchange-correlation func-
tional [17] and projector augmented wave method [18] were
adopted. The 2D materials were placed in the x-y plane. Pe-
riodic boundary condition was applied in all three directions.
A 20 Å thick vacuum space was applied along z directions
to avoid the interaction between two periodic images. The
cutoff energy of 500 eV and the Monkhorst-Pack k-point mesh
[19] of 15 × 11 × 1 were set for 1T CrX2 primitive unit
cell [the orange
√ rectangle in Fig. 1(a)], which corresponds to
the 1 × 3 × 1 supercell of 1T phase [the green rhombus
in Fig. 1(a)]. The 2 × 2 × 1 supercell of 1T phase with
8 Cr and 16 X (X = S and Se) atoms was adopted to perform
the calculation of magnetic anisotropy, strain-induced variants
switching, and electronic structure analysis. Atomic positions
and lattice constants were fully relaxed until the total energy
differences were converged within 10−4 eV and forces were
less than 0.01 eV/Å. The relaxed crystal structures are shown
in Fig. S1 and Fig. S2 in the Supplemental Material [20]. The
corresponding atomic positions are presented in supplemental
Table S1–Table S4 [20].
Note that the GGA+U method was often adopted for
many 2D ferromagnetic insulators/semiconductors. But it is
014004-2
PHYSICAL REVIEW MATERIALS 7, 014004 (2023)
not considered for CrS2 and CrSe2 in this work. This is be-
cause the Hubbard-U term induced some unreasonable energy
relationship, which contradicts the HSE06 calculation and
experimental results [12,21]. The spin-orbital coupling was
included during the magnetic moment rotation calculations.
The solid-state nudged elastic band (SS-NEB) [22] was per-
formed to estimate variant transition barriers.
III. RESULTS AND DISCUSSIONS
A. Crystal structure and magnetic anisotropy of 1T CrX2
Figure 1(a) shows the high symmetry 1T phase of TMDs.
The 1T phase of many TMDs shows significant negative fre-
quency in phonon spectrum owing to the well-known Peierls
instability [12,14,23,24]. As such, the two adjacent lines of
metal atoms along the y axis [Fig. 1(b)] move toward each
other to form parallel zigzag chains driven by the metal atoms
dimer bond or magnetic superexchange interaction [14]. The
resultant crystal is the 1T phase [the right figure of Fig. 1(a)].
Nonmagnetic 1T phases are observed in group VI TMDs,
such as MoS2 and WTe2 , while the magnetic 1T phases are
observed in CrX2 [12,14].
Our previous study suggests that the 1T CrX2 (X = S and
Se) has both FM and NM phases without negative frequency
being observed in phonon spectrum [14]. The results in pre-
vious study [14] and Fig. S3 [20] show that the FM phases
have lower total energy compared with other various AFM
orders both in CrS2 and CrSe2 . The main structural difference
between the FM and NM states is the d1 /d2 ratio, ∼0.7 in FM
and ∼0.8 in NM [Fig. 1(a)]. We performed ab initio molecular
dynamics (AIMD) simulation of 1T CrX2 (X = S and Se)
under the NVT ensemble at 300 K (Fig. S4 in Supplemental
Material [20]). These results confirm the stability of 1T -NM
and FM CrX2 under ambient conditions since no phase transi-
tion was observed. This could be attributed to the high energy
barrier between FM and NM of CrS2 and CrSe2 , i.e., ∼100
meV/f.u. and ∼35 meV/f.u., respectively [14]. Using the
Heisenberg model, we estimated the Curie temperature (TC )
of 1T -FM-CrS2 as 1160.3 K [12]. The TC of 1T -FM-CrSe2 is
calculated as 787.1 K using the same method. We note that the
Heisenberg model was usually used to provide an estimation
that could overestimate the Curie temperature. Sophisticated
models are available for more accurate prediction [25,26].
Considering that the estimated Curie temperature values are
significantly higher than 300 K, it is likely that the predicted
FM order of CrX2 is stable at room temperature.
According to the previous study [15], the high symmetry
1T phase could be regarded as austenite, and the low sym-
metry 1T phase could be regarded as martensite. Thus, the
1T–1T transition is similar to the austenite (high symmetry
phase) to martensite (low symmetry phase) transition. Since
the orientations of these nucleated low symmetry martensite
structures are random, different variants will form in the
real materials. The low symmetry 1T CrX2 has three differ-
ent crystal variants as shown in Fig. 1: O1 [Fig. 1(c)], O2
[Fig. 1(d)], and O3 [Fig. 1(e)]. The difference is their crystal
orientation manifested as the different directions of Cr-Cr
zigzag chain. In Figs. 1(c)–1(e), the Cr-Cr zigzag chain is
parallel to the x axis in O1 variant, whereas it is changed to
USING FERROELASTIC VARIANT SWITCHING TO TUNE … PHYSICAL REVIEW MATERIALS 7, 014004 (2023)

FIG. 2. Magnetic anisotropy energy of 1T -CrS2 FM as a func-

tion of in-plane magnetic moment direction φ of Cr in O1 variant.
The magnetic moment is changed from 0◦ to 180◦ to yaxis. The “//”
and “⊥” symbol represents that the magnetic moment is parallel and
perpendicular to Cr-Cr zigzag chain in Fig. 1(c).

∼60◦ and ∼120◦ to the x axis in O2 and O3, respectively.

Using external stimuli to switch these three variants is the
foundation for ferroelasticity, which will be discussed later.
The magnetic anisotropy is often associated with structural
anisotropy in magnetic materials [27]. The magnetic easy
axis is usually along a certain crystal direction in the low
symmetry crystals. To determine the magnetic easy axis of
CrX2 , the magnetic moment direction φ of Cr in O1 was
gradually changed from 0◦ (y axis) to 180◦ to calculate the
energy variation using the noncollinear magnetic approach.
The results are plotted in Fig. 2. The energy at φ = 0◦ is set as FIG. 3. Relative total energy values of the three variants of
the reference for CrS2 . The minimum energy is at φ = 0◦ . As (a) 1T -FM and (b) 1T -NM CrS2 as a function of shear strain εxy .
the φ increases, the energy increases to the maximum at 90◦ , The shear strain is defined with reference to the equilibrium supercell
and then decreases to the minimum at 180◦ . The energy differ- of the O1 variant, as shown in the insert figure in (a), in which the
ence between maximum and minimum denotes the magnetic red and green arrows represent the negative and positive shear strain,
anisotropy energy (MAE). The MAE value of ∼90 μeV/f.u. respectively.
represents a strong magnetic anisotropy of 1T -CrS2 . The easy
magnetization axis of CrS2 is along the y axis in O1, which
is perpendicular to the Cr-Cr zigzag chain in Fig. 1(c). In
plane. Owing to the different equilibrium lattice constants of
addition, the magnetic easy axis is also perpendicular to Cr-Cr
O1, O2, and O3 variants, the calculated energy-strain curves
zigzag chain in O2 and O3 variant [shown in Figs. 1(d)–1(e)]
are different in Fig. 3 and Fig. S7 [20] for CrS2 and CrSe2 ,
based on the MAE results of these two variants depicted in
respectively.
Fig. S5 [20]. The minimum of O2 and O3 variants change
As the shear strain |εxy | increases, the energy of O1 in-
to ∼120◦ and ∼60◦ , respectively. Similar results could also
creases and becomes higher than that of O2 or O3 when |εxy |
be observed in CrSe2 with ∼110 μeV/f.u. MAE as shown in
beyond a critical point. It means that the shear strain can
Fig. S6 [20].
effectively change the relative energy of the variants. A variant
switching from O1 to O2 or O3 takes place above the critical
B. Variants switching in FM and NM 1T -CrX2 shear strain. Our results are similar to shear strain-induced
under shear strain variant switching in MoX2 [15]. It needs to be pointed out
In this section, we will investigate the possibility of using that the critical strain values are very different in NM and FM
shear strain to switch the three variants in FM and NM phases phases. In Fig. 3(a), the FM-CrS2 exhibits variant switching at
of CrS2 and CrSe2 . Figure 3 and supplemental Fig. S7 [20] |εxy | ≈ 2.5%, while the critical shear strain increases to ∼5.8%
show the relative energy variation under shear strains for CrS2 for NM-CrS2 . As for CrSe2 , the supplemental Fig. S7 shows
and CrSe2 . The strain is defined with reference to O1 lattice ∼3.1% critical shear strain for FM and ∼6.4% for NM [20]. It
constants. Using this definition, at a given strain in Fig. 3, is reasonable to expect the Cr-Cr dimer bonds in the 1T NM
all these variants have the same lattice constants in the x-y phase are stronger than the superexchange interactions in the

014004-3
KAIYUN CHEN et al. PHYSICAL REVIEW MATERIALS 7, 014004 (2023)

FIG. 4. (a)–(b) The transition barrier for variant switching from O1 to O2 in 1T -FM and 1T -NM CrS2 using NEB calculation. The initial
configuration of the 1T -CrS2 O1 variant and the final state is the relaxed O2 variant. The red and black dot lines in these images denote the
Cr-Cr dimerization (tetramerization) with and without chemical bond formation. (c) and (d) The DOS and corresponding partial charge density
(from −1.5 to 0 eV) of 1T -NM-CrS2 and the middle configuration of Fig. 4(b), respectively. The partial DOS clearly suggests the tetramerized
bond in the middle configuration of NM 1T -CrS2 .

1T -FM phase. A larger shear strain is, therefore, required to
break the dimer bonds during the variant switching.
The solid-state nudged elastic band (SS-NEB) calculations
[22] were performed to determine the energy barrier of vari-
ant transition in CrX2 . Figures 4(a) and 4(b) summarize the
relative total energy variation along a transition pathway for
1T -CrS2 in FM and NM states. The initial configuration is the
1T -CrS2 O1 variant and the final state is the fully relaxed O2
variant. The energy barrier values are 26.9 and 62.8 meV/f.u.
for the FM and NM 1T -CrS2 , respectively. For CrSe2 , the
energy barrier values are 20.1 and 85.8 meV/f.u. for the FM
and NM states (Fig. S8 in the Supplemental Material [20]),
respectively. They are smaller than those of MoX2 and WX2
(∼200 meV/f.u.) [15]. The relatively low energy barrier sug-
gests a feasible ferroelastic switch for CrX2 .
The energy curves in Fig. 4(b) and Fig. S8(b) [20] show a
notable valley in the middle of the pathway for NM CrX2 . The
crystal structure of the metastable phase implies the formation
of Cr tetrasomy clusters in the inset of Fig. 4(b), which have
not been observed before. We compare the density of state
(DOS) results between the stable and metastable 1T NM
phase of CrS2 in Figs. 4(c)–4(d). The DOS results of 1T NM
in the range of (−1.5, 0) eV correspond to the metal atom
dimerization shown in the insert figure of Fig. 4(c). For the
metastable state [Fig. 4(d)], more electrons shift to a higher
energy level around the Fermi level. The partial charge density
of (−1.5, 0) eV indicates Cr tetramerization. The observed
Cr tetramerization in NM phase could stabilize the structure,
leading to a small valley in the energy barrier curve. For FM
CrS2 , as shown in Fig. S9 [20], the Cr tetramerization is not
observed in the middle of the pathway from O1–O2 transition.
It suggests the weak bond among Cr atoms, resulting in the
smaller transition barriers without valley character. Therefore,
using mechanical strain to induce the dimer-tetramer transi-
tion could be a new approach to tune the electronic properties
of TMDs.
C. Variants switching in FM and NM 1T -CrX2
under biaxial strain
In addition to shear strain, we also calculated the total
energy surfaces of the three 1T -FM and 1T -NM variants

014004-4
USING FERROELASTIC VARIANT SWITCHING TO TUNE …
FIG. 5. The phase diagram of (a) 1T -CrS2 and (b) CrSe2 under
biaxial strain. The phase boundary is determined as the intersection
of the total energy surfaces among the variants. The strain along the
x and y axis are defined with reference to the rectangular primitive
cell of the O1 variant in the 1T -NM phase. The inset plot in (a) is
the schematic of the in-plane strain along the x or y axis. The orange
rectangle represents the initial structure at zero strain.
under biaxial strains. The applied strain along the x and y
axis are from −4 to +14% with a step of 1% (19 × 19 grids
and 361 data points). The 1T -O1 variant lattice constant is
set as the reference. The most stable phase at a given strain
is obtained by comparing the total energy of all variants.
The obtained phase diagrams for CrS2 and CrSe2 are shown
in Figs. 5(a)–5(b). The phase boundary denotes the critical
strains for variant transition.
We need to point out that O2 and O3 should have identical
energy under the biaxial strain in the x-y plane because these
two variants are mirror images and biaxial tensile strain will
not break the mirror image relation [Figs. 1(d)–1(e)]. Despite
the 2H phase being the most stable phase in group VI TMDs,
it is not considered because there are large enough energy
barriers separating the 1T/1T and 2H phases [24].
This phase diagram provides a comprehensive map to
guide the transition between the NM and FM state as
well as the switching among these three variants through a
014004-5
PHYSICAL REVIEW MATERIALS 7, 014004 (2023)
FIG. 6. A prototype of strain modulated 1T lateral heterostruc-
ture spin valve. (a) Construction of 1T -FM/NM/FM heterostructure
from single 1T nanosheet using local strain engineering. (b) Oper-
ation schematic of a local strain-controlled spin valve, in which the
FM parallel or antiparallel magnetization was modulated through 1T
ferroelastic domain switch. The green and orange arrows represent
different magnetization directions.
mechanical loading. For example, according to Fig. 5(a), an
uniaxial strain along x axis is difficult to realize the NM–FM
transition in O1 variant of CrS2 . Instead, the most effective
method is to apply a small biaxial strain (∼4%) to trigger
NM-O1 to FM-O2/O3 transition. After that, a small shear
strain could be applied to transit it to FM-O1, as denoted by
the black dot arrow in Fig. 5(a).
D. A prototype of strain modulated 1T lateral
heterostructure spin valve
Recently, there have been intensive efforts to replace mag-
netic fields or spin-torque transfer for controlling the magnetic
switch in energy-efficient miniaturized spin valves [28,29].
Strain engineering turns out to be a promising method [30,31].
Using strain to switch crystal variants and the associated mag-
netic moment orientation (easy axis) (Fig. 2, Fig. 3, and Fig. 5)
could be a new type of strain-engineering approach.
A prototype of FM/NM/FM lateral heterostructure spin
valve is presented in Fig. 6. Figure 6(a) illustrates a possi-
ble fabrication route using a single piece of monolayer CrX2
nanosheet. A 1T CrX2 monolayer nanosheet could be ob-
tained through chemical vapor deposition (CVD) experiments
[21]. Then, following Fig. 5, different local strains could
be applied to induce local phase transition so that both FM
and NM components can be integrated into one nanosheet as
shown in Fig. 6(a). Note that, the FM and NM 1T -CrX2 could
coexist in one nanosheet owing to a small lattice mismatch
(∼2.8% for CrS2 and ∼2.7% for CrSe2 ) along the y axis.
This assessment is based on a benchmark experiment, i.e.,
the coexistence of 2H, 1T, and 1T phases in CrS2 despite
a much larger mismatch strain ∼6.8–9.2% [12,21]. In addi-
tion, the close total energy of the 1T NM and FM states
(E ≈ 3 meV/f.u. and 70 meV/f.u. for CrS2 and CrSe2 ,
respectively) and the significant energy barrier from FM–NM
(∼100 meV/f.u. for CrS2 and ∼35 meV/f.u. for CrSe2 ) could
stabilize the coexistence of the NM and FM 1T phases [14].
KAIYUN CHEN et al.
The performance of spin valve relies on spin polariza-
tion degree of the heterostructure [32]. The FM-CrS2 has
100% spin polarization under the uniaxial strain along the y
axis [12]. The FM-CrSe2 has 76.4%∼82.6% spin polariza-
tion (0%∼4% strain along the y axis) in Fig. S10 [20]. To
examine the interface effects, we constructed a 10FM+10NM
1T -CrS2 lateral heterostructure along the x axis as shown in
Fig. S11 [20]. The DOS results of NM region CrS2 show
a metallic feature, which is very similar to the monolayer
NM-1T CrS2 [14]. Therefore, the spin-down half-metal FM
region shows similar DOS results to the compressed FM-1T
CrS2 [12]. The interface exhibits little effect on the FM and
NM components. This is one advantage of the lateral het-
erostructure compared to the vertical heterostructure, in which
the electronic structure of each layer will interfere with each
other significantly. Moreover, the sharp interface of lateral
heterostructure is proven to have low resistance and high
efficiency [33].
Figure 6(b) illustrates the working principle of the pro-
posed spin valve. When two FM regions are strain modulated
to the same variant orientation, the magnetization is parallel
to each other. Then the spin-polarized current can be trans-
ported through this heterostructure. This state is denoted as
“1”. Once two FM regions [region III in Fig. 6(b)] are strain
modulated to two different variants, the magnetic moments
are antiparallel. The spin-polarized current will be scattered,
leading to higher resistance. This state is denoted as “0”. This
spin valve could be used as a nonvolatile memory device.
The local strain could be applied to write information through
the local crystal variants and the associated magnetization
switching, and the spin-polarized current can be used to read
information.
Our spin valve prototype in Fig. 6(b) resembles the
electric field-controlled magnetostriction/piezoelectric het-
erostructure spin valve constructed by Chen et al. [31]. In
their device, certain piezoelectric strains were transferred to
the FM layer to modify its magnetic easy axis via the in-
verse magnetostriction effect. Our strain-controlled 1T -CrX2
[1] S. A. Wolf, D. D. Awschalom, R. A. Buhrman, J. M. Daughton,
S. von Molnar, M. L. Roukes, A. Y. Chtchelkanova, and D. M.
Treger, Spintronics: A spin-based electronics vision for the
future, Science 294, 1488 (2001).
[2] C. Chappert, A. Fert, and F. Van Dau, The emergence of spin
electronics in data storage, Nature Mater. 6, 813 (2007).
[3] J. Åkerman, Toward a universal memory, Science 308, 508
(2005).
[4] W. Han, Perspectives for spintronics in 2D materials, APL
Mater. 4, 032401 (2016).
[5] A. Hirohata and K. Takanashi, Future perspectives for spin-
tronic devices, J. Phys. D: Appl. Phys. 47, 193001 (2014).
[6] N. D. Mermin and H. Wagner, Absence of Ferromagnetism
or Antiferromagnetism in One- or Two-Dimensional Isotropic
Heisenberg Models, Phys. Rev. Lett. 17, 1133 (1966).
[7] S. Jiang, L. Li, Z. Wang, J. Shan, and K. F. Mak, Spin tunnel
field-effect transistors based on two-dimensional van der Waals
heterostructures, Nature Electron. 2, 159 (2019).
014004-6
PHYSICAL REVIEW MATERIALS 7, 014004 (2023)
FM/NM/FM lateral heterostructure has the following ad-
vantages: (i) the 2D 1T -CrX2 enables further miniaturizing
of spintronics devices; (ii) the lateral heterostructure has a
simpler architecture compared with the 11 layers of materials
used in Chen’s work [31]; (iii) an atomically sharp interface
could significantly reduce energy consumption owing to the
weak interface scattering.
IV. CONCLUSION
In this work, using DFT calculations, we concluded the
association between magnetic and crystal anisotropy in FM-
1T CrX2 . The easy magnetization axis is perpendicular to the
Cr-Cr zigzag chain. In addition, we found that moderate shear
and biaxial strains could change the relative thermodynamic
stability among three variants of the FM and NM 1T phases.
Based on these results, we proposed a 1T -FM/NM/FM lat-
eral heterostructure spin valve in a 1T CrX2 nanosheet. The
magnetic direction of FM regions can be modified through
localized strain to achieve the “on” and “off” states. Our
work may provide a promising strategy to construct strain-
controlled miniaturized spintronics devices based on domain
physics.
ACKNOWLEDGMENTS
The authors gratefully acknowledge the support of NSFC
(Grants No. 11974269, No. 12204383 and No. 51728203),
111 projects 2.0 (Grant No. BP0618008), the National Sci-
ence Basic Research Plan in the Shaanxi Province of China
(2022JQ-012, 2022JQ-521). K.C. thanks the Research Startup
Fund of the Northwest Institute for Nonferrous Metal Re-
search (YK-2107, YK2114). J.Z.L. acknowledges the support
from ARC discovery projects (DP180101744) and HPC from
National Computational Infrastructure from Australia. The
authors would also like to thank F. Yang and Dr. X. D. Zhang
at the Network Information Center of Xi’an Jiaotong Univer-
sity for support of the HPC platform.
[8] Z. Wang, D. Sapkota, T. Taniguchi, K. Watanabe, D.
Mandrus, and A. F. Morpurgo, Tunneling spin valves based on
Fe3 GeTe2 /hBN/Fe3 GeTe2 van der Waals heterostructures, Nano
Lett. 18, 4303 (2018).
[9] X. Zhang, B. Yang, X. Guo, X. Han, and Y. Yan, Ferromagnetic
barrier induced large enhancement of tunneling magnetoresis-
tance in van der Waals perpendicular magnetic tunnel junctions,
Nanoscale 13, 19993 (2021).
[10] D. Wang, G. Chen, C. Li, M. Cheng, W. Yang, S. Wu, G. Xie, J.
Zhang, J. Zhao, X. Lu, P. Chen, G. Wang, J. Meng, J. Tang,
R. Yang, C. He, D. Liu, D. Shi, K. Watanabe, T. Taniguchi
et al., Thermally Induced Graphene Rotation on Hexagonal
Boron Nitride, Phys. Rev. Lett. 116, 126101 (2016).
[11] Y. Hou, Z. Dai, S. Zhang, S. Feng, G. Wang, L. Liu, Z. Xu,
Q. Li, and Z. Zhang, Elastocapillary cleaning of twisted bilayer
graphene interfaces, Nature Commun. 12, 5069 (2021).
[12] K. Chen, J. Deng, Y. Yan, Q. Shi, T. Chang, X. Ding, J. Sun, S.
Yang, and J. Z. Liu, Diverse electronic and magnetic properties
USING FERROELASTIC VARIANT SWITCHING TO TUNE …
of CrS2 enabling strain-controlled 2D lateral heterostructure
spintronic devices, npj Comput. Mater. 7, 79 (2021).
[13] Z. Dai, L. Liu, and Z. Zhang, Strain engineering of 2D mate-
rials: Issues and opportunities at the interface, Adv. Mater. 31,
1805417 (2019).
[14] K. Chen, J. Deng, D. Kan, Y. Yan, Q. Shi, W. Huo, M. Song,
S. Yang, and J. Z. Liu, Ferromagnetic and nonmagnetic 1T
charge density wave states in transition metal dichalcogenides:
Physical mechanisms and charge doping induced reversible
transition, Phys. Rev. B 105, 024414 (2022).
[15] W. Li and J. Li, Ferroelasticity and domain physics in
two-dimensional transition metal dichalcogenide monolayers,
Nature Commun. 7, 10843 (2016).
[16] G. Kresse and J. Furthmüller, Efficiency of ab-initio to-
tal energy calculations for metals and semiconductors us-
ing a plane-wave basis set, Comput. Mater. Sci. 6, 15
(1996).
[17] J. P. Perdew, J. A. Chevary, S. H. Vosko, K. A. Jackson, M. R.
Pederson, D. J. Singh, and C. Fiolhais, Atoms, molecules,
solids, and surfaces: Applications of the generalized gradient
approximation for exchange and correlation, Phys. Rev. B 46,
6671 (1992).
[18] P. E. Blöchl, Projector augmented-wave method, Phys. Rev. B
50, 17953 (1994).
[19] H. J. Monkhorst and J. D. Pack, Special points for Brillouin-
zone integrations, Phys. Rev. B 13, 5188 (1976).
[20] See Supplemental Material at http://link.aps.org/supplemental/
10.1103/PhysRevMaterials.7.014004 for details.
[21] M. R. Habib, S. Wang, W. Wang, H. Xiao, S. M. Obaidulla,
A. Gayen, Y. Khan, H. Chen, and M. Xu, Electronic properties
of polymorphic two-dimensional layered chromium disulphide,
Nanoscale 11, 20123 (2019).
[22] D. Sheppard, P. Xiao, W. Chemelewski, D. D. Johnson, and
G. Henkelman, A generalized solid-state nudged elastic band
method, J. Chem. Phys. 136, 074103 (2012).
[23] D. H. Keum, S. Cho, J. H. Kim, D.-H. Choe, H.-J. Sung, M.
Kan, H. Kang, J.-Y. Hwang, S. W. Kim, H. Yang, K. J. Chang,
and Y. H. Lee, Bandgap opening in few-layered monoclinic
MoTe2 , Nature Phys. 11, 482 (2015).
[24] K. Chen, J. Deng, Q. Shi, X. Ding, J. Sun, S. Yang, and J. Z. Liu,
Charge doping induced reversible multistep structural phase
014004-7
PHYSICAL REVIEW MATERIALS 7, 014004 (2023)
transitions and electromechanical actuation in two-dimensional
1T -MoS2 , Nanoscale 12, 12541 (2020).
[25] S. Tiwari, M. L. Van de Put, B. Sorée, and W. G. Vandenberghe,
Critical behavior of the ferromagnets CrI3 , CrBr 3 , and CrGeTe3
and the antiferromagnet FeCl2 : A detailed first-principles study,
Phys. Rev. B 103, 014432 (2021).
[26] S. Tiwari, J. Vanherck, M. L. Van de Put, W. G. Vandenberghe,
and B. Sorée, Computing curie temperature of two-dimensional
ferromagnets in the presence of exchange anisotropy, Phys.
Rev. Res. 3, 043024 (2021).
[27] S. Yang and X. Ren, Noncubic crystallographic symmetry of a
cubic ferromagnet: Simultaneous structural change at the ferro-
magnetic transition, Phys. Rev. B 77, 014407 (2008).
[28] Y. Shiota, T. Nozaki, F. Bonell, S. Murakami, T. Shinjo, and Y.
Suzuki, Induction of coherent magnetization switching in a few
atomic layers of FeCo using voltage pulses, Nature Mater. 11,
39 (2012).
[29] M. Wang, W. Cai, D. Zhu, Z. Wang, J. Kan, Z. Zhao, K. Cao, Z.
Wang, Y. Zhang, T. Zhang, C. Park, J.-P. Wang, A. Fert, and W.
Zhao, Field-free switching of a perpendicular magnetic tunnel
junction through the interplay of spin-orbit and spin-transfer
torques, Nature Electron. 1, 582 (2018).
[30] A. Chen, Y. Zhao, Y. Wen, L. Pan, P. Li, and X.-X. Zhang,
Full voltage manipulation of the resistance of a magnetic tunnel
junction, Sci. Adv. 5, aay5141 (2019).
[31] A. Chen, Y. Wen, B. Fang, Y. Zhao, Q. Zhang, Y. Chang,
P. Li, H. Wu, H. Huang, Y. Lu, Z. Zeng, J. Cai, X. Han, T.
Wu, X. X. Zhang, and Y. Zhao, Giant nonvolatile manipulation
of magnetoresistance in magnetic tunnel junctions by electric
fields via magnetoelectric coupling, Nature Commun. 10, 243
(2019).
[32] M. Modarresi, A. Mogulkoc, Y. Mogulkoc, and A. N. Rudenko,
Lateral Spin Valve Based on the Two-Dimensional CrN/P/CrN
Heterostructure, Phys. Rev. Appl. 11, 064015 (2019).
[33] X. Zhang, Z. Jin, L. Wang, J. A. Hachtel, E. Villarreal, Z.
Wang, T. Ha, Y. Nakanishi, C. S. Tiwary, J. Lai, L. Dong,
J. Yang, R. Vajtai, E. Ringe, J. C. Idrobo, B. I. Yakobson, J.
Lou, V. Gambin, R. Koltun, and P. M. Ajayan, Low contact
barrier in 2H/1T MoTe2 in-plane heterostructure synthesized
by chemical vapor deposition, ACS Appl. Mater. Interfaces 11,
12777 (2019).